RMG Output

Species (203)

Index

Thermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)

Structure

Label

SMILES

MW
(g/mol)

17.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.00	31.23	6.92	6.97	7.22	7.72
Thermo library: primaryThermoLibrary

H2(17)

[H][H]

2.02

19.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-17.81	44.47	8.60	10.94	17.01	20.50
Thermo library: primaryThermoLibrary

CH4(19)

16.04

20.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-10.95	13.80	8.92	12.28	17.29	19.91
Thermo library: surfaceThermoPt111

CH3X(20)

C[Pt]

15.03

21.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-93.92	51.07	8.89	10.61	12.88	13.82
Thermo library: thermo_DFT_CCSDTF12_BAC

CO2(21)

O=C=O

44.01

22.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-101.71	30.59	10.13	12.60	15.33	16.44
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW)

CO2X(22)

O=C=O.[Pt]

44.01

23.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-26.31	47.20	6.95	7.13	7.86	8.35
Thermo library: primaryThermoLibrary

CO(23)

[C-]#[O+]

28.01

24.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-67.26	9.22	8.78	9.81	11.01	11.44
Thermo library: surfaceThermoPt111

OCX(24)

O=C=[Pt]

28.01

25.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.82	1.61	3.35	4.79	5.63	5.80
Thermo library: surfaceThermoPt111

CX(25)

C~[Pt]

12.01

26.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.16	4.74	6.81	10.04	13.60	15.32
Thermo library: surfaceThermoPt111

CH2X(26)

C=[Pt]

14.03

27.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-6.07	2.39	5.05	7.62	9.74	10.63
Thermo library: surfaceThermoPt111

CHX(27)

C#[Pt]

13.02

30.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.57	38.49	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

O(30)

[O]

16.00

31.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.13	55.40	7.65	6.91	7.50	7.62
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CdCdJ2_triplet)

CO(31)

[C]=O

28.01

32.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.10	27.42	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

H(32)

[H]

1.01

34.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-43.80	60.25	11.24	13.94	16.88	17.95
Thermo library: thermo_DFT_CCSDTF12_BAC

COOH(34)

O=[C]O

45.02

35.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-85.44	27.52	10.84	15.30	19.99	21.72
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)

COOH_X(35)

O=C(O)[Pt]

45.02

36.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
112.92	36.64	4.97	4.97	4.97	4.97
Thermo library: NOx2018

N(36)

[N]

14.01

38.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.75	43.26	6.95	6.97	7.39	7.89
Thermo library: primaryThermoLibrary

NH(38)

[NH]

15.01

39.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
30.72	48.09	8.42	9.76	11.85	13.01
Thermo library: thermo_DFT_CCSDTF12_BAC

HCN(39)

C#N

27.03

40.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
23.68	21.55	8.71	10.65	13.03	14.19
Thermo library: surfaceThermoPt111

HCN_X(40)

C#N.[Pt]

27.03

41.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
106.48	48.37	6.95	7.15	7.90	8.38
Thermo library: thermo_DFT_CCSDTF12_BAC

CN(41)

[C]#N

26.02

42.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.02	13.48	9.41	9.99	10.99	11.43
Thermo library: surfaceThermoPt111

CN_X(42)

[Pt]C#N

26.02

43.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-26.30	52.23	8.51	10.35	14.70	16.90
Thermo library: thermo_DFT_CCSDTF12_BAC

CH2O(43)

C=O

30.03

44.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-38.79	32.77	10.38	12.44	16.78	18.95
Thermo library: surfaceThermoPt111

CH2O_X(44)

C=O.[Pt]

30.03

45.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.02	52.21	8.27	9.18	11.36	12.46
Thermo library: thermo_DFT_CCSDTF12_BAC

HCO(45)

[CH]=O

29.02

46.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-53.63	16.80	9.65	11.92	14.92	16.21
Thermo library: surfaceThermoPt111

HCO_X(46)

O=C[Pt]

29.02

47.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
171.34	35.58	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

C(47)

[C]

12.01

49.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.74	57.22	13.20	15.39	18.13	19.28
Thermo library: thermo_DFT_CCSDTF12_BAC

C2N2(49)

N#CC#N

52.04

50.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
72.80	34.30	13.22	16.49	20.02	21.36
Gas phase thermo for NCCN from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CRN)*)

C2N2_X(50)

N#CC#N.[Pt]

52.04

52.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.00	37.01	4.97	4.97	4.97	4.97
Thermo library: primaryThermoLibrary

AR(52)

[Ar]

39.88

54.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-32.58	55.93	9.91	11.66	14.67	16.27
Thermo library: thermo_DFT_CCSDTF12_BAC

H2O2(54)

34.01

55.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.15	46.48	9.32	10.82	14.03	16.19
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3(55)

[CH3]

15.03

56.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.56	46.64	8.34	8.91	10.50	11.68
Thermo library: primaryThermoLibrary

CH2(56)

[CH2]

14.03

57.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
102.54	45.20	8.09	8.63	10.51	11.83
Thermo library: primaryThermoLibrary

CH2(S)(57)

[CH2]

14.03

58.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
142.47	43.74	6.97	7.03	7.68	8.47
Thermo library: NOx2018

CH(58)

[CH]

13.02

59.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.27	52.33	10.34	14.58	22.21	26.09
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H4(59)

C=C

28.05

60.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-48.23	57.40	10.90	14.31	21.11	24.82
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3OH(60)

32.04

61.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.84	58.18	11.47	14.24	18.67	20.93
Thermo library: thermo_DFT_CCSDTF12_BAC

CH2OH(61)

[CH2]O

31.03

62.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
4.86	54.47	9.91	13.18	19.00	21.89
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3O(62)

C[O]

31.03

63.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.99	53.75	8.78	11.12	15.80	17.86
Thermo library: thermo_DFT_CCSDTF12_BAC

HCOH(63)

[C-]=[OH+]

30.03

64.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
3.33	64.49	12.33	16.24	22.93	26.28
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3OO(64)

CO[O]

47.03

65.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.61	60.09	12.40	15.68	20.25	22.49
Thermo library: NOx2018

CH2CO(65)

C=C=O

42.04

66.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.86	59.19	12.32	17.02	25.59	30.11
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H5(66)

C[CH2]

29.06

67.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.03	55.86	10.48	13.78	19.03	21.78
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H3(67)

[CH]=C

27.05

68.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.53	47.81	10.21	12.65	16.02	17.75
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H2(68)

C#C

26.04

69.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
135.60	51.43	10.20	10.92	12.27	13.17
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H(69)

[C]#C

25.03

70.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-30.69	62.98	13.42	17.67	24.88	28.69
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3OOH(70)

COO

48.04

71.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
15.78	65.89	14.94	19.35	26.31	29.43
Thermo library: NOx2018

CH2OOH(71)

[CH2]OO

47.03

72.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.77	63.75	13.07	18.24	24.01	26.80
Thermo library: NOx2018

HOCH2O(72)

[O]CO

47.03

73.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-90.45	59.54	11.03	15.10	21.06	23.29
Thermo library: thermo_DFT_CCSDTF12_BAC

HOCHO(73)

O=CO

46.03

74.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-20.15	54.85	12.72	18.32	28.91	34.52
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H6(74)

30.07

75.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-39.72	63.08	13.27	18.29	26.91	30.96
Thermo library: NOx2018

CH3CHO(75)

CC=O

44.05

76.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-2.74	65.14	15.23	21.58	31.35	35.96
Thermo library: NOx2018

C2H5O(76)

CC[O]

45.06

77.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-6.86	73.84	18.27	25.71	36.38	41.03
Thermo library: NOx2018

C2H5O2(77)

CCO[O]

61.06

78.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
11.84	72.25	20.47	27.31	37.33	42.13
Thermo library: NOx2018

C2H5O2(78)

[CH2]COO

61.06

79.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-12.58	58.04	11.44	17.92	27.54	31.71
Thermo library: NOx2018

cC2H4O(79)

C1CO1

44.05

80.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
3.05	61.85	12.57	17.25	24.02	27.13
Thermo library: NOx2018

CH2CHO(80)

[CH2]C=O

43.04

81.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
98.44	53.15	10.50	12.32	15.44	17.16
Thermo library: thermo_DFT_CCSDTF12_BAC

H2CC(81)

[C]=C

26.04

82.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-2.46	63.92	12.18	16.30	23.20	26.34
Thermo library: NOx2018

CH3CO(82)

C[C]=O

43.04

83.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-29.80	65.52	15.76	21.54	29.36	33.06
Thermo library: NOx2018

C2H4O(83)

C=CO

44.05

84.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-6.17	71.13	16.39	22.04	30.69	35.00
Thermo library: NOx2018

C2H5O(84)

[CH2]CO

45.06

85.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.65	69.35	16.50	22.09	29.18	32.38
Thermo library: NOx2018

C2H3O2(85)

C=CO[O]

59.04

86.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
61.76	62.82	13.12	16.89	21.17	22.77
Thermo library: NOx2018

CHCHO(86)

[CH]=C[O]

42.04

87.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-50.69	65.12	14.49	19.46	25.97	28.05
Thermo library: NOx2018

OCHCHO(87)

O=CC=O

58.04

88.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
42.88	58.85	11.81	13.91	16.59	17.89
Thermo library: thermo_DFT_CCSDTF12_BAC

HCCO(88)

[CH]=C=O

41.03

89.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
22.30	59.64	13.80	16.67	20.40	22.43
Thermo library: NOx2018

HCCOH(89)

C#CO

42.04

90.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
32.21	62.82	14.65	20.00	24.95	27.00
Thermo library: NOx2018

CHCHOH(90)

[CH]=CO

43.04

91.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
198.06	47.63	10.31	8.98	8.40	8.91
Thermo library: NOx2018

C2(91)

[C]#[C]

24.02

92.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
90.98	55.88	10.29	11.74	13.48	14.16
Thermo library: thermo_DFT_CCSDTF12_BAC

C2O(92)

[C]=C=O

40.02

93.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-56.16	67.06	15.67	22.84	34.16	39.53
Thermo library: NOx2018

C2H6O(93)

CCO

46.07

94.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-13.22	69.06	15.36	21.07	30.02	34.52
Thermo library: NOx2018

C2H5O(94)

C[CH]O

45.06

95.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.34	77.87	20.77	29.47	41.81	47.53
Thermo library: NOx2018

C2H5O3(95)

[O]OCCO

77.06

96.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
39.31	60.35	10.98	16.33	23.83	27.04
Thermo library: NOx2018

cC2H3O(96)

[CH]1CO1

43.04

97.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-38.60	75.75	18.52	24.91	33.69	37.63
Thermo library: NOx2018

C2H3O3(97)

CC(=O)O[O]

75.04

98.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.13	67.23	13.82	17.06	21.55	23.48
Thermo library: NOx2018

OCHCO(98)

[O]C=C=O

57.03

99.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-38.74	75.45	19.38	27.80	39.64	44.84
Thermo library: NOx2018

C2H6O2(99)

CCOO

62.07

100.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.43	74.84	19.78	27.30	39.16	44.39
Thermo library: NOx2018

S(100)

C[CH]OO

61.06

101.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.80	64.38	18.67	24.47	32.56	36.12
Thermo library: NOx2018

S(101)

C=COO

60.05

102.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-30.36	61.15	11.42	13.84	17.19	18.48
Thermo library: thermo_DFT_CCSDTF12_BAC

OCHO(102)

[O]C=O

45.02

105.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
51.28	55.21	8.44	9.65	11.51	12.45
Thermo library: NOx2018

HON(105)

[N-]=[OH+]

31.01

106.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.61	53.59	8.27	9.17	11.32	12.43
Thermo library: thermo_DFT_CCSDTF12_BAC

NNH(106)

[N]=N

29.02

108.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.68	56.05	10.55	13.92	19.31	21.57
Thermo library: thermo_DFT_CCSDTF12_BAC

NH2OH(108)

33.03

109.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
23.24	55.78	9.30	11.53	16.00	17.91
Thermo library: thermo_DFT_CCSDTF12_BAC

HNOH(109)

[NH]O

32.02

112.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-31.75	63.76	12.85	16.98	21.55	23.24
Thermo library: thermo_DFT_CCSDTF12_BAC

HONO2(112)

[O-][N+](=O)O

63.01

113.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
47.63	52.10	8.41	10.14	14.35	16.58
Thermo library: thermo_DFT_CCSDTF12_BAC

N2H2(113)

N=N

30.03

114.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
71.66	52.09	8.60	10.44	14.64	16.84
Thermo library: thermo_DFT_CCSDTF12_BAC

H2N2(114)

[N-]=[NH2+]

30.03

115.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
53.53	56.51	9.78	12.17	16.66	19.32
Thermo library: thermo_DFT_CCSDTF12_BAC

N2H3(115)

[NH]N

31.04

116.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
23.35	56.84	11.57	15.42	21.71	25.17
Thermo library: thermo_DFT_CCSDTF12_BAC

N2H4(116)

32.05

117.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.88	48.94	9.39	10.51	12.04	13.01
Thermo library: thermo_DFT_CCSDTF12_BAC

HNC(117)

[C-]#[NH+]

27.03

118.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
30.34	54.14	9.39	11.10	13.31	14.07
Thermo library: thermo_DFT_CCSDTF12_BAC

NCO(118)

[O]C#N

42.02

119.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.79	57.73	10.99	13.09	16.05	17.50
Thermo library: thermo_DFT_CCSDTF12_BAC

HOCN(119)

OC#N

43.02

120.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-27.92	57.02	10.85	13.06	16.15	17.56
Thermo library: thermo_DFT_CCSDTF12_BAC

HNCO(120)

N=C=O

43.02

121.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.92	57.88	13.67	15.71	18.37	19.65
Thermo library: NOx2018

NCCN(121)

[N]=[C]C#N

52.04

122.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
105.06	58.97	11.10	13.35	16.46	17.83
Thermo library: thermo_DFT_CCSDTF12_BAC

HNCN(122)

[N]=C=N

41.03

123.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
108.49	53.91	9.92	11.65	13.66	14.29
Thermo library: thermo_DFT_CCSDTF12_BAC

NCN(123)

[N]=C=[N]

40.02

124.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.24	57.01	12.11	15.46	20.11	22.16
Thermo library: CHON_G4

HNCNH(124)

N=C=N

42.04

125.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
41.57	56.02	12.84	14.83	17.43	18.69
Thermo library: thermo_DFT_CCSDTF12_BAC

HCNO(125)

[O-][N+]#C

43.02

126.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.51	57.99	12.41	16.45	23.33	26.85
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3CN(126)

CC#N

41.05

127.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
62.56	59.32	12.48	15.63	20.25	22.48
Thermo library: thermo_DFT_CCSDTF12_BAC

CH2CN(127)

C=C=[N]

40.04

128.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
21.23	54.25	9.23	12.15	18.29	21.32
Thermo library: thermo_DFT_CCSDTF12_BAC

CH2NH(128)

C=N

29.04

129.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
57.47	53.54	9.03	11.09	15.13	17.07
Thermo library: thermo_DFT_CCSDTF12_BAC

H2CN(129)

C=[N]

28.03

130.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
16.93	62.70	13.17	16.77	22.96	26.06
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3NO(130)

CN=O

45.04

131.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.75	58.64	13.28	16.51	22.34	25.59
Thermo library: thermo_DFT_CCSDTF12_BAC

CH4N(131)

[CH2]N

30.05

132.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
62.78	65.49	13.75	17.86	22.47	23.82
Thermo library: CHON_G4

NCNOH(132)

ON=C=[N]

57.03

133.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
76.78	64.55	13.17	15.15	17.76	18.71
Thermo library: thermo_DFT_CCSDTF12_BAC

NCNO(133)

O=NC#N

56.02

134.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
38.40	60.57	11.41	14.91	20.09	22.54
Thermo library: thermo_DFT_CCSDTF12_BAC

CH2NO(134)

[CH2]N=O

44.03

135.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.43	72.89	18.55	24.12	34.85	40.25
Thermo library: CHON_G4

S(135)

CCN=O

59.07

136.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.07	69.92	15.67	21.61	31.79	36.34
Thermo library: CHON_G4

S(136)

[O-][N+]=CC

58.06

137.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
38.98	65.29	15.42	21.93	30.11	33.11
Thermo library: CHON_G4

S(137)

C=CN=O

57.05

138.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.38	67.35	15.65	20.31	25.96	28.45
Thermo library: NOx2018

S(138)

[CH]=CN=O

56.04

139.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-18.17	65.74	13.82	19.35	27.76	31.55
Thermo library: thermo_DFT_CCSDTF12_BAC

S(139)

[O-][N+](=O)C

61.04

140.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
31.24	64.37	14.31	18.84	24.31	26.48
Thermo library: thermo_DFT_CCSDTF12_BAC

S(140)

[O-][N+](=O)[CH2]

60.03

141.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-25.30	75.73	19.46	27.63	39.96	45.49
Thermo library: thermo_DFT_CCSDTF12_BAC

S(141)

[O-][N+](=O)CC

75.07

142.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-24.19	80.30	18.97	27.65	40.46	45.85
Thermo library: NOx2018

S(142)

CCON=O

75.07

143.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
26.13	77.80	20.43	28.14	38.50	43.23
Thermo library: NOx2018

S(143)

[O-][N+](=O)C[CH2]

74.06

144.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
15.24	77.98	19.82	27.73	38.47	43.26
Thermo library: NOx2018

S(144)

[O-][N+](=O)[CH]C

74.06

145.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-15.16	69.74	15.67	20.57	28.58	32.02
Thermo library: thermo_DFT_CCSDTF12_BAC

S(145)

CON=O

61.04

146.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-28.56	72.17	18.06	24.58	33.76	37.24
Thermo library: thermo_DFT_CCSDTF12_BAC

S(146)

[O-][N+](=O)OC

77.04

147.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-37.04	78.59	22.83	32.97	47.13	52.57
Thermo library: NOx2018

S(147)

[O-][N+](=O)OCC

91.07

148.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-4.98	57.94	12.00	16.39	24.89	29.57
Thermo library: thermo_DFT_CCSDTF12_BAC

CH5N(148)

31.06

149.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
42.57	58.86	11.20	14.76	21.71	25.41
Thermo library: thermo_DFT_CCSDTF12_BAC

CH3NH(149)

C[NH]

30.05

150.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
69.86	54.74	9.51	11.67	15.21	17.08
Thermo library: thermo_DFT_CCSDTF12_BAC

HCNH(150)

[CH]=N

28.03

151.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-11.41	65.24	17.04	24.62	37.19	43.73
Thermo library: CHON_G4

C2H7N(151)

CCN

45.08

152.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.79	67.03	16.83	23.32	34.23	39.99
Thermo library: CHON_G4

C2H6N(152)

C[CH]N

44.08

153.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
37.68	69.42	18.36	24.26	34.08	39.33
Thermo library: CHON_G4

C2H6N(153)

[CH2]CN

44.08

154.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.41	68.60	16.33	22.63	33.78	39.44
Thermo library: CHON_G4

C2H6N(154)

CC[NH]

44.08

155.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.52	62.00	14.88	21.35	31.15	35.97
Thermo library: CHON_G4

C2H5N(155)

NC=C

43.07

156.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.95	62.88	14.19	20.04	30.11	35.31
Thermo library: CHON_G4

C2H5N(156)

CC=N

43.07

157.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-45.16	62.31	13.02	16.93	23.47	26.76
Thermo library: CHON_G4

CH3NO(157)

NC=O

45.04

158.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
73.39	63.22	14.82	20.14	27.89	31.57
Thermo library: CHON_G4

C2H4N(158)

NC=[CH]

42.06

159.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.52	63.97	15.10	20.17	27.77	31.57
Thermo library: CHON_G4

C2H4N(159)

N[C]=C

42.06

160.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
49.56	62.49	13.80	19.50	27.98	31.91
Thermo library: CHON_G4

C2H4N(160)

[CH2]C=N

42.06

161.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.76	62.19	12.48	15.41	19.90	22.14
Thermo library: CHON_G4

H2NCO(161)

[O-][C]=[NH2+]

44.03

162.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
52.74	64.20	13.67	18.31	26.66	30.75
Thermo library: CHON_G4

C2H4N(162)

C[C]=N

42.06

163.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
46.94	64.15	13.73	18.45	26.75	30.90
Thermo library: CHON_G4

C2H4N(163)

CC=[N]

42.06

164.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
59.47	60.59	14.37	18.37	23.80	26.65
Thermo library: CHON_G4

C2H3N(164)

NC#C

41.05

165.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
44.64	59.65	13.07	17.50	23.90	26.94
Thermo library: CHON_G4

C2H3N(165)

C=C=N

41.05

166.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
85.42	62.53	12.86	17.84	24.53	27.76
Thermo library: NOx2018

C2H3N(166)

[CH2]C=[N]

41.05

167.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
100.42	62.53	12.86	17.84	24.53	27.76
Thermo library: NOx2018

C2H3N(167)

[N]C=C

41.05

168.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
93.86	61.01	13.83	16.82	20.60	22.51
Thermo library: CHON_G4

CHCNH(168)

[CH]=C=N

40.04

169.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
64.18	58.80	11.18	16.35	23.69	27.09
Thermo library: NOx2018

C2H3N(169)

C1C=N1

41.05

170.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
55.28	61.37	14.19	19.82	28.24	32.03
Thermo library: CHON_G4

C2H4N(170)

[CH2]N=C

42.06

171.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
36.07	66.62	16.71	23.18	34.18	40.05
Thermo library: CHON_G4

C2H6N(171)

[CH2]NC

44.08

172.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.89	65.51	16.98	24.44	37.34	44.00
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H7N(172)

CNC

45.08

173.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
64.07	75.69	20.37	28.34	40.67	45.93
Thermo library: thermo_DFT_CCSDTF12_BAC

C2H6N(173)

C[N]C

44.08

174.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.89	62.41	14.07	19.97	30.24	35.44
Thermo library: CHON_G4

C2H5N(174)

CN=C

43.07

175.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
67.79	64.56	13.84	18.39	26.70	30.88
Thermo library: CHON_G4

C2H4N(175)

CN=[CH]

42.06

176.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.95	20.53	12.03	14.89	18.76	20.72
Thermo library: surfaceThermoPt111

H2NOX(176)

NO[Pt]

32.02

177.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.54	23.25	11.22	16.13	23.57	27.47
Thermo library: surfaceThermoPt111

H4N2X(177)

NN.[Pt]

32.05

178.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-28.30	24.61	11.21	15.05	20.40	23.18
Thermo library: surfaceThermoPt111

H3NOX(178)

NO.[Pt]

33.03

179.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.97	11.32	12.06	16.50	22.26	25.15
Thermo library: surfaceThermoPt111

H3N2X(179)

NN[Pt]

31.04

180.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.37	10.33	11.28	14.65	18.67	20.64
Thermo library: surfaceThermoPt111

H2N2X(180)

NN=[Pt]

30.03

181.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
2.71	27.74	12.93	17.90	23.96	26.55
Gas phase thermo for NH2NO from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NR3)*)

NH2NO(181)

NN=O.[Pt]

46.03

182.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
14.75	28.54	8.26	9.42	10.80	11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW)

O2(S)(182)

O=O.[Pt]

32.00

183.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-29.87	18.43	12.52	14.06	15.57	16.38
Thermo library: surfaceThermoPt111

HO2X(183)

OO[Pt]

33.01

184.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.82	59.74	11.89	15.43	20.48	22.68
Thermo library: thermo_DFT_CCSDTF12_BAC

NH2NO(184)

NN=O

46.03

185.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-10.60	30.31	14.89	20.33	26.80	29.54
Gas phase thermo for NH2NHOJ from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(185)

NNO[Pt]

47.04

186.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.39	17.66	13.19	19.47	27.28	30.58
Gas phase thermo for NO[NH] from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(186)

NON[Pt]

47.04

187.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-21.66	10.39	11.15	14.75	18.81	20.75
Thermo library: surfaceThermoPt111

H2NOX(187)

ON[Pt]

32.02

188.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-47.52	28.18	11.80	14.12	17.19	18.87
Thermo library: surfaceThermoPt111

H2O2X(188)

OO.[Pt]

34.01

191.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-46.25	29.19	13.90	18.27	23.00	25.00
Gas phase thermo for [O-][NH+]O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(191)

ONO[Pt]

48.02

192.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-10.52	17.29	13.04	17.73	22.81	25.29
Gas phase thermo for [NH]OO from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(192)

OON[Pt]

48.02

193.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
23.54	10.09	10.96	14.47	18.72	20.73
Thermo library: surfaceThermoPt111

H2N2X(193)

N=N.[Pt]

30.03

194.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.72	11.47	9.14	13.98	19.02	21.39
Gas phase thermo for [O-][N+]DN from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

HN2OX(194)

[Pt]NN=O

45.02

195.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
42.50	63.86	13.35	16.62	18.81	18.88
Thermo library: thermo_DFT_CCSDTF12_BAC

N2O2(195)

O=NN=O

60.01

196.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
12.86	25.98	15.13	19.71	22.37	22.67
Gas phase thermo for ONNO_cis from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NRO)*)

N2O2X(196)

O=NN=O.[Pt]

60.01

197.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-3.43	32.09	14.91	19.48	24.47	26.48
Gas phase thermo for [N-]([NH+]DO)[O] from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(197)

[Pt]ONN=O

61.02

198.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.66	19.61	14.10	20.15	26.61	28.84
Gas phase thermo for [NH]ONDO from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(198)

[Pt]NON=O

61.02

200.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
4.70	37.54	17.11	22.92	29.44	31.92
Gas phase thermo for NONDO from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NR3)*)

SX(200)

NON=O.[Pt]

62.03

201.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-12.70	36.70	15.71	18.47	21.11	21.96
Gas phase thermo for ONOOJ from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

NO3X(201)

[Pt]OON=O

62.01

202.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
20.81	69.54	16.12	20.47	25.97	28.08
Thermo library: CHON_G4

NONDO(202)

NON=O

62.03

203.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-2.60	69.93	15.61	18.56	22.04	23.22
Thermo library: thermo_DFT_CCSDTF12_BAC

ONOOH(203)

OON=O

63.01

204.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-32.24	32.05	17.39	21.61	25.68	26.98
Gas phase thermo for ONOOH from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NRO)*)

ONOOH(204)

OON=O.[Pt]

63.01

205.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
1.84	27.91	12.41	16.72	20.02	21.51
Gas phase thermo for [N]ON=O from Thermo library: CHON_G4 + radical(NJ2_O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N=*R)

N2O2X(205)

O=NON=[Pt]

60.01

206.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
21.77	69.24	18.66	23.29	25.44	24.94
Thermo library: thermo_DFT_CCSDTF12_BAC

ONONO(206)

O=NON=O

76.01

207.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.87	31.36	20.43	26.38	28.99	28.74
Gas phase thermo for ONONO from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NRO)*)

ONONO(207)

O=NON=O.[Pt]

76.01

208.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.77	41.34	20.57	24.72	29.30	30.73
Gas phase thermo for [O]NON=O from Thermo library: CHON_G4 + radical(O2sJ-N3sO2s). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(208)

[Pt]ONON=O

77.02

209.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
20.66	25.72	19.13	25.42	31.66	33.51
Gas phase thermo for [NH]OON=O from Thermo group additivity estimation: group(O2s-OsNH2) + group(O2s-OsN3d) + missing(O2d-N3d) + missing(N3s-O2sHH) + group(N3dOd-O) + radical(NHJ_O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(209)

[Pt]NOON=O

77.02

210.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-1.40	23.39	7.88	7.92	8.08	8.47
Thermo library: surfaceThermoPt111

H2X(210)

[H][H].[Pt]

2.02

211.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.98	26.00	11.05	14.65	18.92	20.80
Gas phase thermo for ONHN from Thermo library: primaryThermoLibrary. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

HN2OX(211)

[N-]=[NH+]O[Pt]

45.02

212.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.01	15.95	11.51	15.61	19.52	21.33
Gas phase thermo for ON=[N] from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

HN2OX(212)

[N-]=[N+]([Pt])O

45.02

213.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.72	11.47	9.14	13.98	19.02	21.39
Gas phase thermo for [O-][N+]DN from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

HN2OX(213)

[O-][N+](=N)[Pt]

45.02

214.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.83	12.01	9.17	14.06	19.24	21.58
Gas phase thermo for ONHN from Thermo library: primaryThermoLibrary. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

HN2OX(214)

[O-][NH+]=N[Pt]

45.02

215.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
9.46	33.09	15.94	20.34	24.11	25.67
Gas phase thermo for [O-][N+](D[N])O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(215)

[N-]=[N+](O[Pt])O

61.02

216.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
6.13	20.57	15.22	20.92	25.88	28.01
Gas phase thermo for OON=[N] from Thermo library: CHON_G4 + radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(216)

[N-]=[N+](OO)[Pt]

61.02

217.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-6.75	18.37	14.21	20.22	24.77	26.60
Gas phase thermo for [N-]([N+]DO)O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(217)

[O-][N+](=NO)[Pt]

61.02

218.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
7.31	19.10	14.06	19.75	24.42	26.45
Gas phase thermo for [O-][N+](D[N])O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(218)

[O-][N+](=N[Pt])O

61.02

219.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
39.25	9.40	7.79	8.36	9.33	10.49
Gas phase thermo for [N]=[N] from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(N3dJ_N3d) + radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

N2X(219)

[N-]=[N+]=[Pt]

28.01

220.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-6.75	18.37	14.21	20.22	24.77	26.60
Gas phase thermo for [N-]([N+]DO)O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(220)

ON(N=O)[Pt]

61.02

221.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-28.16	38.41	19.71	24.89	31.16	33.97
Gas phase thermo for [O-][N+](O)N from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(221)

NN(O[Pt])O

63.04

222.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.07	24.66	19.38	26.19	32.87	35.50
Gas phase thermo for NO[N]O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(222)

NON([Pt])O

63.04

223.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-49.98	16.25	12.98	18.13	22.95	25.00
Gas phase thermo for O[N]O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(223)

ON([Pt])O

48.02

224.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-61.24	39.00	17.95	22.22	27.07	29.17
Gas phase thermo for ON(O)[O] from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(224)

[Pt]ON(O)O

64.02

225.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-38.78	21.41	16.47	23.87	31.28	33.34
Gas phase thermo for OO[N]O from Thermo library: CHON_G4 + radical(N3sJ-OO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(225)

OON([Pt])O

64.02

226.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-20.67	36.45	18.11	24.91	31.55	33.32
Gas phase thermo for [O][N-][N+](DO)O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

SX(226)

ON(N=O)O[Pt]

77.02

227.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-16.65	27.48	19.69	25.87	31.61	33.00
Gas phase thermo for O[N]ON=O from Thermo library: CHON_G4 + radical(N3sJ-OO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(227)

ON(ON=O)[Pt]

77.02

228.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-15.80	15.62	13.34	20.37	27.70	30.61
Gas phase thermo for N[N]O from Thermo library: CHON_G4. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

SX(228)

NN([Pt])O

47.04

229.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-10.29	23.36	13.97	18.79	24.10	26.34
Gas phase thermo for HNNOH from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NRO)*)

HNNOH(229)

ON=N.[Pt]

46.03

230.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-24.41	27.87	19.25	25.03	29.97	31.63
Gas phase thermo for HONNOH from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NRO)*)

SX(230)

ON=NO.[Pt]

62.03

231.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
21.94	10.18	9.67	12.08	14.89	16.12
Thermo library: surfaceThermoPt111

HN2X(231)

[Pt]N=N

29.02

232.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-9.01	15.95	11.51	15.61	19.52	21.33
Gas phase thermo for ON=[N] from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(N3dJ_N3d). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

HN2OX(232)

ON=N[Pt]

45.02

233.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.00	9.43	8.11	11.85	15.39	16.85
Gas phase thermo for NO2J from Thermo library: primaryThermoLibrary. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(N-*R2)

NO2JX(233)

[O-][N+](=O)[Pt]

46.01

234.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.04	20.41	11.03	14.77	19.45	21.47
Gas phase thermo for HNO2 from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((NRO)*)

HNO2(234)

[O-][NH+]=O.[Pt]

47.01

235.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-26.83	28.68	14.16	17.88	21.16	22.13
Gas phase thermo for NO3J from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)

NO3JX(235)

[O-][N+](=O)O[Pt]

62.01

Reactions (1519)

Reaction Filter:

Reaction List:

Index

Reaction

Family

16.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.046, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -12.88
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = -4.19

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: H2(17), HX(18); X(1), HX(18); X(1), HX(18); X(1)+X(1)+H2(17)=HX(18)+HX(18) 4.600e-02 0.000 0.000 STICK

17.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0009, n=0, Ea=(72000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 9.26

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH4(19), CH3X(20); X(1), HX(18); X(1), HX(18); X(1)+X(1)+CH4(19)=HX(18)+CH3X(20) 9.000e-04 0.000 17.208 STICK

18.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+8.6	+9.5	+9.9

SurfaceArrhenius(A=(5e+18,'cm^5/(mol^2*s)'), n=0.7, Ea=(42000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 3.20
S298 (cal/mol*K) = -25.23
G298 (kcal/mol) = 10.71

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH4(19), CH3X(20); X(1), OH_X(11); O_X(9), OH_X(11); X(1)+O_X(9)+CH4(19)=OH_X(11)+CH3X(20) 5.000000e+18 0.700 10.038

19.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(10000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -18.85
S298 (cal/mol*K) = -16.84
G298 (kcal/mol) = -13.83

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH4(19), CH3X(20); X(1), H2O_X(16); OH_X(11), H2O_X(16); X(1)+OH_X(11)+CH4(19)=H2O_X(16)+CH3X(20) 1.000e+00 0.000 2.390 STICK

20.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.005, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -20.48
G298 (kcal/mol) = -1.69

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: X(1), CO2X(22); CO2(21), CO2X(22); X(1)+CO2(21)=CO2X(22) 5.000e-03 0.000 0.000 STICK

21.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.84, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -40.95
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -29.64

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: X(1), OCX(24); CO(23), OCX(24); X(1)+CO(23)=OCX(24) 8.400e-01 0.000 0.000 STICK

22.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+15.6	+15.6	+15.6	+15.6

SurfaceArrhenius(A=(3.7e+19,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -46.51
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -47.78

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CX(25), OCX(24); O_X(9), X(1); O_X(9)+CX(25)=X(1)+OCX(24) 3.700000e+19 0.000 0.000

23.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+11.4	+13.5	+14.5

SurfaceArrhenius(A=(3.7e+21,'cm^2/(mol*s)'), n=0, Ea=(117600,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -0.87
S298 (cal/mol*K) = 18.04
G298 (kcal/mol) = -6.24

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: OCX(24), CO2X(22); O_X(9), X(1); O_X(9)+OCX(24)=X(1)+CO2X(22) 3.700000e+21 0.000 28.107

24.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+14.1	+14.6	+14.7	+14.8

SurfaceArrhenius(A=(1e+19,'cm^2/(mol*s)'), n=0, Ea=(8400,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 3.64
S298 (cal/mol*K) = -13.63
G298 (kcal/mol) = 7.70

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CO2X(22), OCX(24); HX(18), OH_X(11); HX(18)+CO2X(22)=OH_X(11)+OCX(24) 1.000000e+19 0.000 2.008

25.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+18.5	+18.5	+18.5	+18.5

SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -4.66
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -7.06

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CH2X(26), CH3X(20); HX(18), X(1); HX(18)+CH2X(26)=X(1)+CH3X(20) 3.090000e+22 0.000 0.000

26.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+18.5	+18.5	+18.5	+18.5

SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 12.67
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 12.28

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CHX(27), CH2X(26); HX(18), X(1); HX(18)+CHX(27)=X(1)+CH2X(26) 3.090000e+22 0.000 0.000

27.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+18.5	+18.5	+18.5	+18.5

SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 12.45
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 12.38

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: CHX(27), CX(25); X(1), HX(18); X(1)+CHX(27)=HX(18)+CX(25) 3.090000e+22 0.000 0.000

29.

⇔

Surface/CPOX_Pt/Deutschmann2006

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.04, n=0, Ea=(29700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -12.66
S298 (cal/mol*K) = -28.10
G298 (kcal/mol) = -4.29

! Library reaction: Surface/CPOX_Pt/Deutschmann2006 ! Flux pairs: H2(17), CH2X(26); CX(25), CH2X(26); H2(17)+CX(25)=CH2X(26) 4.000e-02 0.000 7.098 STICK

33.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -93.15
S298 (cal/mol*K) = -35.16
G298 (kcal/mol) = -82.67

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), O_X(9); O(30), O_X(9); X(1)+O(30)=O_X(9) 1.000e+00 0.000 0.000 STICK

34.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.5, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -174.39
S298 (cal/mol*K) = -46.18
G298 (kcal/mol) = -160.63

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), OCX(24); CO(31), OCX(24); X(1)+CO(31)=OCX(24) 5.000e-01 0.000 0.000 STICK

35.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -58.54
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -50.68

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), HX(18); H(32), HX(18); X(1)+H(32)=HX(18) 1.000e+00 0.000 0.000 STICK

37.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), COOH_X(35); COOH(34), COOH_X(35); X(1)+COOH(34)=COOH_X(35) 1.000e+00 0.000 0.000 STICK

38.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+11.5	+12.9	+13.6

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(18.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 19.07
S298 (cal/mol*K) = 9.53
G298 (kcal/mol) = 16.23

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(24), COOH_X(35); OH_X(11), X(1); OH_X(11)+OCX(24)=X(1)+COOH_X(35) 4.000000e+19 0.000 18.700

39.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+15.0	+15.3	+15.4	+15.5

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(1.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 22.71
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 23.93

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CO2X(22), COOH_X(35); HX(18), X(1); HX(18)+CO2X(22)=X(1)+COOH_X(35) 4.000000e+19 0.000 1.300

40.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.2	+14.4	+14.8	+15.0

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(5.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -38.35
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -39.33

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: COOH_X(35), OCX(24); HX(18), H2O_X(16); HX(18)+COOH_X(35)=H2O_X(16)+OCX(24) 4.000000e+19 0.000 5.400

41.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.0	+13.8	+14.4	+14.7

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(8.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -19.94
S298 (cal/mol*K) = 8.51
G298 (kcal/mol) = -22.48

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: COOH_X(35), CO2X(22); O_X(9), OH_X(11); O_X(9)+COOH_X(35)=OH_X(11)+CO2X(22) 4.000000e+19 0.000 8.200

42.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+12.9	+13.8	+14.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(12.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -41.99
S298 (cal/mol*K) = 16.90
G298 (kcal/mol) = -47.03

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: COOH_X(35), CO2X(22); OH_X(11), H2O_X(16); OH_X(11)+COOH_X(35)=H2O_X(16)+CO2X(22) 4.000000e+19 0.000 12.400

43.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -103.33
S298 (cal/mol*K) = -34.30
G298 (kcal/mol) = -93.11

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), N_X(13); N(36), N_X(13); X(1)+N(36)=N_X(13) 1.000e+00 0.000 0.000 STICK

45.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -88.27
S298 (cal/mol*K) = -40.65
G298 (kcal/mol) = -76.15

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), NH_X(12); NH(38), NH_X(12); X(1)+NH(38)=NH_X(12) 1.000e+00 0.000 0.000 STICK

54.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -7.04
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 0.87

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), HCN_X(40); HCN(39), HCN_X(40); X(1)+HCN(39)=HCN_X(40) 1.000e+00 0.000 0.000 STICK

55.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -89.46
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -79.07

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), CN_X(42); CN(41), CN_X(42); X(1)+CN(41)=CN_X(42) 1.000e+00 0.000 0.000 STICK

56.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.8	+12.7	+13.7	+14.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(13.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 13.10
S298 (cal/mol*K) = 7.04
G298 (kcal/mol) = 11.01

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(42), HCN_X(40); HX(18), X(1); HX(18)+CN_X(42)=X(1)+HCN_X(40) 4.000000e+19 0.000 13.200

57.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+9.6	+11.6	+12.6

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(27.6,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 10.34
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 9.55

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(42), HCN_X(40); OH_X(11), O_X(9); OH_X(11)+CN_X(42)=O_X(9)+HCN_X(40) 4.000000e+19 0.000 27.600

58.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+14.1	+14.9	+15.1	+15.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(3.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 32.38
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = 34.10

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(42), HCN_X(40); H2O_X(16), OH_X(11); H2O_X(16)+CN_X(42)=OH_X(11)+HCN_X(40) 4.000000e+19 0.000 3.400

59.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.5	+14.6	+14.9	+15.1

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(4.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -3.66
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = -5.66

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CX(25), CN_X(42); NO_X(14), O_X(9); NO_X(14)+CX(25)=O_X(9)+CN_X(42) 4.000000e+19 0.000 4.700

60.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+12.2	+13.4	+13.9

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(15.4,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -41.12
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -39.55

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(42), OCX(24); O_X(9), N_X(13); O_X(9)+CN_X(42)=N_X(13)+OCX(24) 4.000000e+19 0.000 15.400

61.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -19.46
G298 (kcal/mol) = -6.69

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), CH2O_X(44); CH2O(43), CH2O_X(44); X(1)+CH2O(43)=CH2O_X(44) 1.000e+00 0.000 0.000 STICK

62.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -53.09

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), HCO_X(46); HCO(45), HCO_X(46); X(1)+HCO(45)=HCO_X(46) 1.000e+00 0.000 0.000 STICK

63.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+11.1	+12.6	+13.3

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(20.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 21.28
S298 (cal/mol*K) = 14.94
G298 (kcal/mol) = 16.83

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: HCO_X(46), CH2O_X(44); HX(18), X(1); HX(18)+HCO_X(46)=X(1)+CH2O_X(44) 4.000000e+19 0.000 20.700

64.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+8.8	+11.1	+12.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(30.9,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 18.51
S298 (cal/mol*K) = 10.52
G298 (kcal/mol) = 15.37

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: HCO_X(46), CH2O_X(44); OH_X(11), O_X(9); OH_X(11)+HCO_X(46)=O_X(9)+CH2O_X(44) 4.000000e+19 0.000 30.900

65.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+11.6	+12.9	+13.6

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(18.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 40.55
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 39.92

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: HCO_X(46), CH2O_X(44); H2O_X(16), OH_X(11); H2O_X(16)+HCO_X(46)=OH_X(11)+CH2O_X(44) 4.000000e+19 0.000 18.300

66.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+8.9	+11.1	+12.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(30.8,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 20.08
S298 (cal/mol*K) = 6.55
G298 (kcal/mol) = 18.13

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(24), HCO_X(46); HX(18), X(1); HX(18)+OCX(24)=X(1)+HCO_X(46) 4.000000e+19 0.000 30.800

67.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.9	+4.8	+8.4	+10.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(49.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 17.31
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 16.67

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(24), HCO_X(46); OH_X(11), O_X(9); OH_X(11)+OCX(24)=O_X(9)+HCO_X(46) 4.000000e+19 0.000 49.200

68.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+7.6	+10.3	+11.6

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(36.5,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 39.36
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = 41.22

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(24), HCO_X(46); H2O_X(16), OH_X(11); H2O_X(16)+OCX(24)=OH_X(11)+HCO_X(46) 4.000000e+19 0.000 36.500

69.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -158.51
S298 (cal/mol*K) = -33.97
G298 (kcal/mol) = -148.39

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), CX(25); C(47), CX(25); X(1)+C(47)=CX(25) 1.000e+00 0.000 0.000 STICK

70.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+5.0	+8.6	+10.3

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(48.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 45.64
S298 (cal/mol*K) = 13.76
G298 (kcal/mol) = 41.54

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: OCX(24), CO2X(22); OCX(24), CX(25); OCX(24)+OCX(24)=CX(25)+CO2X(22) 4.000000e+19 0.000 48.300

73.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = -0.94
S298 (cal/mol*K) = -22.92
G298 (kcal/mol) = 5.89

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: X(1), C2N2_X(50); C2N2(49), C2N2_X(50); X(1)+C2N2(49)=C2N2_X(50) 1.000e+00 0.000 0.000 STICK

74.

⇔

Surface/Mhadeshwar_Pt111

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+9.5	+11.5	+12.5

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(28.1,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))

H298 (kcal/mol) = 38.76
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = 36.58

! Library reaction: Surface/Mhadeshwar_Pt111 ! Flux pairs: CN_X(42), C2N2_X(50); CN_X(42), X(1); CN_X(42)+CN_X(42)=X(1)+C2N2_X(50) 4.000000e+19 0.000 28.100

77.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.7	+5.8	+6.3

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54

! Library reaction: NOx2018 ! Flux pairs: O2(2), OH(33); H(32), O(30); O2(2)+H(32)=O(30)+OH(33) 1.000000e+14 0.000 15.286

78.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.1	+6.2	+6.9

MultiArrhenius(arrhenius=[Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.8e+14,'cm^3/(mol*s)'), n=0, Ea=(19175,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91

! Library reaction: NOx2018 O(30)+H2(17)=H(32)+OH(33) 3.800000e+12 0.000 7.948 DUPLICATE ! Library reaction: NOx2018 O(30)+H2(17)=H(32)+OH(33) 8.800000e+14 0.000 19.175 DUPLICATE

79.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.1	+6.6	+7.0

Arrhenius(A=(2.2e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); H2(17), H(32); OH(33)+H2(17)=H(32)+H2O(3) 2.200000e+08 1.510 3.430

80.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

MultiArrhenius(arrhenius=[Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.651, Ea=(631,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=-0.057, Ea=(-827,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66

! Library reaction: NOx2018 OH(33)+OH(33)=O(30)+H2O(3) 2.000000e+07 1.651 0.631 DUPLICATE ! Library reaction: NOx2018 OH(33)+OH(33)=O(30)+H2O(3) 2.600000e+11 -0.057 -0.827 DUPLICATE

81.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-34.4	-12.3	-5.1	-1.6
log₁₀(k(10 bar)/[mole,m,s])	-33.4	-11.3	-4.1	-0.6

ThirdBody(arrheniusLow=Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="O"): 12, Molecule(smiles="[Ar]"): 0})

H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17

! Library reaction: NOx2018 ! Flux pairs: H2(17), H(32); H2(17), H(32); H2(17)+M=H(32)+H(32)+M 4.600e+19 -1.400 104.380 H2(17)/2.50/ CO2(21)/3.80/ CO(23)/1.90/ AR(52)/0.00/

82.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-35.8	-13.3	-5.9	-2.3

Arrhenius(A=(5.8e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17

! Library reaction: NOx2018 ! Flux pairs: H2(17), H(32); AR(52), AR(52); AR(52), H(32); AR(52)+H2(17)=AR(52)+H(32)+H(32) 5.800000e+18 -1.100 104.380

83.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+4.8	+4.4	+4.2
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+5.8	+5.4	+5.2

ThirdBody(arrheniusLow=Arrhenius(A=(4.7e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="O"): 12, Molecule(smiles="[Ar]"): 0.75})

H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); H(32), OH(33); O(30)+H(32)+M=OH(33)+M 4.700e+18 -1.000 0.000 CO(23)/1.90/ CO2(21)/3.80/ AR(52)/0.75/ H2(17)/2.50/

84.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.4	+2.7	+2.4	+2.3
log₁₀(k(10 bar)/[mole,m,s])	+4.4	+3.7	+3.4	+3.3

ThirdBody(arrheniusLow=Arrhenius(A=(1.9e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="O"): 12, Molecule(smiles="[Ar]"): 0})

H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80

! Library reaction: NOx2018 ! Flux pairs: O(30), O2(2); O(30), O2(2); O(30)+O(30)+M=O2(2)+M 1.900e+13 0.000 -1.788 CO(23)/1.90/ AR(52)/0.00/ H2(17)/2.50/ CO2(21)/3.80/

85.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-38.6	-13.5	-5.5	-1.6
log₁₀(k(10 bar)/[mole,m,s])	-37.6	-12.5	-4.5	-0.6

ThirdBody(arrheniusLow=Arrhenius(A=(6.1e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="O"): 0, Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="N#N"): 2, Molecule(smiles="[C-]#[O+]"): 1.9})

H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93

! Library reaction: NOx2018 ! Flux pairs: H2O(3), H(32); H2O(3), OH(33); H2O(3)+M=H(32)+OH(33)+M 6.100e+27 -3.322 120.790 CO2(21)/3.80/ H2(17)/3.00/ CO(23)/1.90/

86.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-39.1	-13.6	-5.3	-1.2

Arrhenius(A=(1e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93

! Library reaction: NOx2018 ! Flux pairs: H2O(3), H2O(3); H2O(3), H(32); H2O(3), OH(33); H2O(3)+H2O(3)=H(32)+OH(33)+H2O(3) 1.000000e+26 -2.440 120.180

87.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.2	+4.6	+4.1	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+5.5	+5.1	+4.8

Troe(arrheniusHigh=Arrhenius(A=(4.7e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.366e+20,'cm^6/(mol^2*s)'), n=-1.72, Ea=(524.8,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="O"): 14, Molecule(smiles="[H][H]"): 2, Molecule(smiles="[O][O]"): 0.78, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="[Ar]"): 0.67})

H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77

! Library reaction: NOx2018 ! Flux pairs: O2(2), HO2(53); H(32), HO2(53); O2(2)+H(32)(+M)=HO2(53)(+M) 4.700e+12 0.440 0.000 CO2(21)/3.80/ H2(17)/2.00/ CO(23)/1.90/ AR(52)/0.67/ LOW/ 6.366e+20 -1.720 0.525 / TROE/ 5.000e-01 1e-30 1e+30 /

88.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.0	+7.3	+7.5

Arrhenius(A=(2.8e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40

! Library reaction: NOx2018 ! Flux pairs: HO2(53), O2(2); H(32), H2(17); H(32)+HO2(53)=O2(2)+H2(17) 2.800000e+06 2.090 -1.451

89.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.8	+7.8	+7.8

Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96

! Library reaction: NOx2018 ! Flux pairs: HO2(53), OH(33); H(32), OH(33); H(32)+HO2(53)=OH(33)+OH(33) 7.100000e+13 0.000 0.295

90.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.1

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O(3); H(32), O(30); H(32)+HO2(53)=O(30)+H2O(3) 1.400000e+12 0.000 0.000

91.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.6	+7.7	+7.8

Arrhenius(A=(2.9e+10,'cm^3/(mol*s)'), n=1, Ea=(-724,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50

! Library reaction: NOx2018 ! Flux pairs: HO2(53), O2(2); O(30), OH(33); O(30)+HO2(53)=O2(2)+OH(33) 2.900000e+10 1.000 -0.724

93.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+6.2	+6.4

MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=0.7712, Ea=(-1825,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0.295, Ea=(7397,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97

! Library reaction: NOx2018 HO2(53)+HO2(53)=O2(2)+H2O2(54) 1.200000e+09 0.771 -1.825 DUPLICATE ! Library reaction: NOx2018 HO2(53)+HO2(53)=O2(2)+H2O2(54) 1.300000e+12 0.295 7.397 DUPLICATE

94.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.0	+1.8	+4.8	+6.2
log₁₀(k(10 bar)/[mole,m,s])	-7.3	+2.7	+5.8	+7.2

Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.5e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="O"): 7.5, Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="[Ar]"): 1})

H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77

! Library reaction: NOx2018 ! Flux pairs: H2O2(54), OH(33); H2O2(54), OH(33); H2O2(54)(+M)=OH(33)+OH(33)(+M) 2.000e+12 0.900 48.749 H2O2(54)/7.70/ CO2(21)/1.60/ H2(17)/3.70/ CO(23)/2.80/ AR(52)/1.00/ LOW/ 2.500e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /

95.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.5	+6.8	+6.9

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15

! Library reaction: NOx2018 ! Flux pairs: H2O2(54), H2O(3); H(32), OH(33); H(32)+H2O2(54)=OH(33)+H2O(3) 2.400000e+13 0.000 3.970

96.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.9	+6.5	+6.8

Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44

! Library reaction: NOx2018 ! Flux pairs: H2O2(54), HO2(53); H(32), H2(17); H(32)+H2O2(54)=HO2(53)+H2(17) 4.800000e+13 0.000 7.950

97.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+6.1	+6.8	+7.2

Arrhenius(A=(9.6e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53

! Library reaction: NOx2018 ! Flux pairs: H2O2(54), HO2(53); O(30), OH(33); O(30)+H2O2(54)=OH(33)+HO2(53) 9.600000e+06 2.000 3.970

98.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.9	+7.1

MultiArrhenius(arrhenius=[Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.6e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19

! Library reaction: NOx2018 OH(33)+H2O2(54)=HO2(53)+H2O(3) 1.700000e+12 0.000 0.318 DUPLICATE ! Library reaction: NOx2018 OH(33)+H2O2(54)=HO2(53)+H2O(3) 7.600000e+13 0.000 7.270 DUPLICATE

99.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.2	+3.5	+3.4	+3.2
log₁₀(k(10 bar)/[mole,m,s])	+3.2	+3.7	+3.8	+3.8

Troe(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="O"): 12})

H298 (kcal/mol) = -127.18
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -116.86

! Library reaction: NOx2018 ! Flux pairs: O(30), CO2(21); CO(23), CO2(21); O(30)+CO(23)(+M)=CO2(21)(+M) 1.800e+10 0.000 2.384 H2(17)/2.50/ CO(23)/1.90/ CO2(21)/3.80/ LOW/ 1.400e+24 -2.790 4.191 / TROE/ 1.000e+00 1e-30 1e+30 1e+30 /

100.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.9	+5.3	+5.5	+5.7
log₁₀(k(10 bar)/[mole,m,s])	+4.8	+5.3	+5.5	+5.7

PDepArrhenius(pressures=([0.01315,0.1315,1.315,13.158,131.58],'atm'), arrhenius=[Arrhenius(A=(210000,'cm^3/(mol*s)'), n=1.9, Ea=(-1064,'cal/mol'), T0=(1,'K')), Arrhenius(A=(250000,'cm^3/(mol*s)'), n=1.88, Ea=(-1043,'cal/mol'), T0=(1,'K')), Arrhenius(A=(870000,'cm^3/(mol*s)'), n=1.73, Ea=(-685,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+06,'cm^3/(mol*s)'), n=1.48, Ea=(48,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+07,'cm^3/(mol*s)'), n=1.35, Ea=(974,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -24.37
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -20.59

! Library reaction: NOx2018 ! Flux pairs: CO(23), CO2(21); OH(33), H(32); OH(33)+CO(23)=H(32)+CO2(21) 1.000e+00 0.000 0.000 PLOG/ 0.013150 2.100e+05 1.900 -1.064 / PLOG/ 0.131500 2.500e+05 1.880 -1.043 / PLOG/ 1.315000 8.700e+05 1.730 -0.685 / PLOG/ 13.158000 6.800e+06 1.480 0.048 / PLOG/ 131.580000 2.300e+07 1.350 0.974 /

101.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.3	+3.5	+3.0	+2.6
log₁₀(k(10 bar)/[mole,m,s])	+5.0	+4.4	+3.9	+3.6

PDepArrhenius(pressures=([0.013158,0.13158,1.3158,13.158,131.58],'atm'), arrhenius=[Arrhenius(A=(1.7e+15,'cm^3/(mol*s)'), n=-2.68, Ea=(859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+18,'cm^3/(mol*s)'), n=-3.35, Ea=(887,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+20,'cm^3/(mol*s)'), n=-3.5, Ea=(1309,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+20,'cm^3/(mol*s)'), n=-3.32, Ea=(1763,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+20,'cm^3/(mol*s)'), n=-2.78, Ea=(2056,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -26.35
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -17.14

! Library reaction: NOx2018 ! Flux pairs: OH(33), COOH(34); CO(23), COOH(34); OH(33)+CO(23)=COOH(34) 1.000e+00 0.000 0.000 PLOG/ 0.013158 1.700e+15 -2.680 0.859 / PLOG/ 0.131580 5.900e+18 -3.350 0.887 / PLOG/ 1.315800 2.600e+20 -3.500 1.309 / PLOG/ 13.158000 7.100e+20 -3.320 1.763 / PLOG/ 131.580000 1.100e+20 -2.780 2.056 /

102.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.8	+3.5	+4.4

Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2.18, Ea=(17943,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.60
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -59.56

! Library reaction: NOx2018 ! Flux pairs: CO(23), CO2(21); HO2(53), OH(33); HO2(53)+CO(23)=OH(33)+CO2(21) 1.600000e+05 2.180 17.943

103.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.8	-6.5	-2.1	+0.1

Arrhenius(A=(4.7e+12,'cm^3/(mol*s)'), n=0, Ea=(60500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.04
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -6.06

! Library reaction: NOx2018 ! Flux pairs: CO(23), CO2(21); O2(2), O(30); O2(2)+CO(23)=O(30)+CO2(21) 4.700000e+12 0.000 60.500

104.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.2	-0.2	+2.3	+3.7

Arrhenius(A=(36000,'cm^3/(mol*s)'), n=2.5, Ea=(28660,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 23.95
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = 23.63

! Library reaction: NOx2018 ! Flux pairs: CO(23), COOH(34); H2O2(54), OH(33); H2O2(54)+CO(23)=OH(33)+COOH(34) 3.600000e+04 2.500 28.660

105.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.2	+4.0	+6.1	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-2.8	+4.7	+6.9	+7.9

Troe(arrheniusHigh=Arrhenius(A=(8.2e+11,'s^-1'), n=0.413, Ea=(35335,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+26,'cm^3/(mol*s)'), n=-3.148, Ea=(37116,'cal/mol'), T0=(1,'K')), alpha=0.39, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = 1.98
S298 (cal/mol*K) = 18.24
G298 (kcal/mol) = -3.45

! Library reaction: NOx2018 ! Flux pairs: COOH(34), H(32); COOH(34), CO2(21); COOH(34)(+M)=H(32)+CO2(21)(+M) 8.200e+11 0.413 35.335 LOW/ 6.000e+26 -3.148 37.116 / TROE/ 3.900e-01 1e-30 1e+30 /

106.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.1	+7.0

Arrhenius(A=(3.1e+17,'cm^3/(mol*s)'), n=-1.3475, Ea=(555,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62

! Library reaction: NOx2018 ! Flux pairs: COOH(34), CO2(21); H(32), H2(17); H(32)+COOH(34)=H2(17)+CO2(21) 3.100000e+17 -1.347 0.555

107.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.7	+7.8	+7.8

Arrhenius(A=(6e+15,'cm^3/(mol*s)'), n=-0.525, Ea=(2125,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -92.41
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -93.79

! Library reaction: NOx2018 ! Flux pairs: COOH(34), CO(23); H(32), H2O(3); H(32)+COOH(34)=H2O(3)+CO(23) 6.000000e+15 -0.525 2.125

108.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -100.82
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -99.72

! Library reaction: NOx2018 ! Flux pairs: COOH(34), CO2(21); O(30), OH(33); O(30)+COOH(34)=OH(33)+CO2(21) 9.000000e+12 0.000 0.000

109.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+7.2	+7.4	+7.6

MultiArrhenius(arrhenius=[Arrhenius(A=(4.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-89,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.5e+06,'cm^3/(mol*s)'), n=2, Ea=(-89,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38

! Library reaction: NOx2018 OH(33)+COOH(34)=H2O(3)+CO2(21) 4.600000e+12 0.000 -0.089 DUPLICATE ! Library reaction: NOx2018 OH(33)+COOH(34)=H2O(3)+CO2(21) 9.500000e+06 2.000 -0.089 DUPLICATE

110.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -85.55
S298 (cal/mol*K) = -7.93
G298 (kcal/mol) = -83.19

! Library reaction: NOx2018 ! Flux pairs: COOH(34), CO2(21); HO2(53), H2O2(54); HO2(53)+COOH(34)=H2O2(54)+CO2(21) 4.000000e+13 0.000 0.000

111.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.8	+6.9

Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.27
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -46.22

! Library reaction: NOx2018 ! Flux pairs: COOH(34), CO2(21); O2(2), HO2(53); O2(2)+COOH(34)=HO2(53)+CO2(21) 4.000000e+09 1.000 0.000

112.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.4	-5.8	-0.1	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-23.5	-4.8	+0.9	+3.5

Lindemann(arrheniusHigh=Arrhenius(A=(8e+15,'s^-1'), n=0, Ea=(87726,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+36,'cm^3/(mol*s)'), n=-5.5, Ea=(93932,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 88.42
S298 (cal/mol*K) = 27.40
G298 (kcal/mol) = 80.26

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), H(32); CH2O(43), HCO(45); CH2O(43)(+M)=H(32)+HCO(45)(+M) 8.000e+15 0.000 87.726 LOW/ 1.300e+36 -5.500 93.932 /

113.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.5	-5.1	+0.5	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-22.5	-4.1	+1.5	+4.0

Lindemann(arrheniusHigh=Arrhenius(A=(3.7e+13,'s^-1'), n=0, Ea=(71969,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+38,'cm^3/(mol*s)'), n=-6.1, Ea=(93932,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 26.20
G298 (kcal/mol) = -7.82

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), H2(17); CH2O(43), CO(23); CH2O(43)(+M)=H2(17)+CO(23)(+M) 3.700e+13 0.000 71.969 LOW/ 4.400e+38 -6.100 93.932 /

114.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+6.8	+7.3	+7.6
log₁₀(k(10 bar)/[mole,m,s])	+5.5	+6.8	+7.4	+7.7

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(7.4e+23,'cm^3/(mol*s)'), n=-2.732, Ea=(16379,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+23,'cm^3/(mol*s)'), n=-2.355, Ea=(17519,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+23,'cm^3/(mol*s)'), n=-2.665, Ea=(17634,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.1e+10,'cm^3/(mol*s)'), n=1.057, Ea=(3720,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=-0.444, Ea=(5682,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+09,'cm^3/(mol*s)'), n=1.294, Ea=(3591,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -15.78
S298 (cal/mol*K) = 3.79
G298 (kcal/mol) = -16.91

! Library reaction: NOx2018 H(32)+CH2O(43)=H2(17)+HCO(45) 1.000e+00 0.000 0.000 PLOG/ 0.040000 7.400e+23 -2.732 16.379 / PLOG/ 1.000000 1.400e+23 -2.355 17.519 / PLOG/ 10.000000 7.300e+23 -2.665 17.634 / DUPLICATE ! Library reaction: NOx2018 H(32)+CH2O(43)=H2(17)+HCO(45) 1.000e+00 0.000 0.000 PLOG/ 0.040000 2.100e+10 1.057 3.720 / PLOG/ 1.000000 1.600e+15 -0.444 5.682 / PLOG/ 10.000000 4.200e+09 1.294 3.591 / DUPLICATE

115.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.6	+5.7	+7.0	+7.7
log₁₀(k(10 bar)/[mole,m,s])	+2.2	+5.6	+6.9	+7.6

PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.903, Ea=(11733,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+07,'cm^3/(mol*s)'), n=2.182, Ea=(11524,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=1.812, Ea=(13163,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 26.20
G298 (kcal/mol) = -7.82

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CO(23); H(32), H(32); H(32), H2(17); H(32)+CH2O(43)=H(32)+H2(17)+CO(23) 1.000e+00 0.000 0.000 PLOG/ 0.040000 7.200e+08 1.903 11.733 / PLOG/ 1.000000 5.100e+07 2.182 11.524 / PLOG/ 10.000000 1.100e+09 1.812 13.163 /

116.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.7	+7.0	+7.1

MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+31,'cm^3/(mol*s)'), n=-5.189, Ea=(19968,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.53, Ea=(4011,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -14.38
S298 (cal/mol*K) = 5.45
G298 (kcal/mol) = -16.01

! Library reaction: NOx2018 O(30)+CH2O(43)=OH(33)+HCO(45) 5.600000e+31 -5.189 19.968 DUPLICATE ! Library reaction: NOx2018 O(30)+CH2O(43)=OH(33)+HCO(45) 1.400000e+15 -0.530 4.011 DUPLICATE

117.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+4.7	+6.1	+6.6

Arrhenius(A=(2.5e+21,'cm^3/(mol*s)'), n=-1.903, Ea=(22674,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.39
S298 (cal/mol*K) = 27.86
G298 (kcal/mol) = -6.91

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CO(23); O(30), H(32); O(30), OH(33); O(30)+CH2O(43)=H(32)+OH(33)+CO(23) 2.500000e+21 -1.903 22.674

118.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+7.1	+7.3	+7.5
log₁₀(k(10 bar)/[mole,m,s])	+6.8	+7.1	+7.3	+7.5

PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.6e+09,'cm^3/(mol*s)'), n=1.167, Ea=(-206,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1.256, Ea=(-302,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=1.33, Ea=(-392,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -30.34
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -30.67

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), HCO(45); OH(33), H2O(3); OH(33)+CH2O(43)=H2O(3)+HCO(45) 1.000e+00 0.000 0.000 PLOG/ 0.040000 3.600e+09 1.167 -0.206 / PLOG/ 1.000000 1.900e+09 1.256 -0.302 / PLOG/ 10.000000 1.100e+09 1.330 -0.392 /

119.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.2	+5.5	+6.3	+6.8
log₁₀(k(10 bar)/[mole,m,s])	+3.0	+5.4	+6.3	+6.8

PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(7e+10,'cm^3/(mol*s)'), n=0.911, Ea=(8646,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0.892, Ea=(9310,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.4e+10,'cm^3/(mol*s)'), n=0.879, Ea=(9843,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -14.57
S298 (cal/mol*K) = 23.52
G298 (kcal/mol) = -21.57

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CO(23); OH(33), H(32); OH(33), H2O(3); OH(33)+CH2O(43)=H(32)+H2O(3)+CO(23) 1.000e+00 0.000 0.000 PLOG/ 0.040000 7.000e+10 0.911 8.646 / PLOG/ 1.000000 7.200e+10 0.892 9.310 / PLOG/ 10.000000 8.400e+10 0.879 9.843 /

120.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+3.9	+5.0	+5.6

Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.298, Ea=(12129,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.89
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = 0.52

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), HCO(45); HO2(53), H2O2(54); HO2(53)+CH2O(43)=H2O2(54)+HCO(45) 4.400000e+08 1.298 12.129

121.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+1.9	+4.1	+5.2

Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=0.027, Ea=(30120,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.66
S298 (cal/mol*K) = 23.64
G298 (kcal/mol) = 9.62

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CO(23); HO2(53), H(32); HO2(53), H2O2(54); HO2(53)+CH2O(43)=H(32)+H2O2(54)+CO(23) 2.500000e+14 0.027 30.120

122.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.8	-1.1	+2.0	+3.5

MultiArrhenius(arrhenius=[Arrhenius(A=(1.8e+16,'cm^3/(mol*s)'), n=-0.639, Ea=(45400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.36, Ea=(37324,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 39.17
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = 37.49

! Library reaction: NOx2018 O2(2)+CH2O(43)=HO2(53)+HCO(45) 1.800000e+16 -0.639 45.400 DUPLICATE ! Library reaction: NOx2018 O2(2)+CH2O(43)=HO2(53)+HCO(45) 6.600000e+08 1.360 37.324 DUPLICATE

123.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.4	-3.1	+1.0	+3.1

Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=0.027, Ea=(56388,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 54.94
S298 (cal/mol*K) = 28.05
G298 (kcal/mol) = 46.59

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CO(23); O2(2), H(32); O2(2), HO2(53); O2(2)+CH2O(43)=H(32)+HO2(53)+CO(23) 1.400000e+15 0.027 56.388

124.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.1	+5.3	+6.2	+6.6
log₁₀(k(10 bar)/[mole,m,s])	+2.9	+6.2	+7.2	+7.5

Troe(arrheniusHigh=Arrhenius(A=(4.9e+16,'s^-1'), n=-0.93, Ea=(19724,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.4e+21,'cm^3/(mol*s)'), n=-2.36, Ea=(19383,'cal/mol'), T0=(1,'K')), alpha=0.103, T3=(139,'K'), T1=(10900,'K'), T2=(4550,'K'), efficiencies={Molecule(smiles="C"): 5, Molecule(smiles="O=C=O"): 3, Molecule(smiles="O"): 15, Molecule(smiles="[H][H]"): 2, Molecule(smiles="[He]"): 1.3, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = 22.41
G298 (kcal/mol) = 9.10

! Library reaction: NOx2018 ! Flux pairs: HCO(45), H(32); HCO(45), CO(23); HCO(45)(+M)=H(32)+CO(23)(+M) 4.900e+16 -0.930 19.724 CH4(19)/5.00/ CO2(21)/3.00/ H2(17)/2.00/ CO(23)/1.50/ LOW/ 7.400e+21 -2.360 19.383 / TROE/ 1.030e-01 139 1.09e+04 4.55e+03 /

125.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); H(32), H2(17); H(32)+HCO(45)=H2(17)+CO(23) 1.100000e+14 0.000 0.000

126.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -87.03
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -87.17

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); O(30), OH(33); O(30)+HCO(45)=OH(33)+CO(23) 3.000000e+13 0.000 0.000

127.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -111.40
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = -107.77

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO2(21); O(30), H(32); O(30)+HCO(45)=H(32)+CO2(21) 3.000000e+13 0.000 0.000

128.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); OH(33), H2O(3); OH(33)+HCO(45)=H2O(3)+CO(23) 1.100000e+14 0.000 0.000

129.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+7.1	+7.3

Arrhenius(A=(6.9e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-1369,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -33.67

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); O2(2), HO2(53); O2(2)+HCO(45)=HO2(53)+CO(23) 6.900000e+06 1.900 -1.369

130.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -45.82
S298 (cal/mol*K) = 15.56
G298 (kcal/mol) = -50.46

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO2(21); HO2(53), H(32); HO2(53), OH(33); HO2(53)+HCO(45)=H(32)+OH(33)+CO2(21) 3.000000e+13 0.000 0.000

131.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CH2O(43); HCO(45), CO(23); HCO(45)+HCO(45)=CO(23)+CH2O(43) 2.700000e+13 0.000 0.000

132.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.9	+7.3	+6.6	+6.0
log₁₀(k(10 bar)/[mole,m,s])	+8.2	+7.8	+7.3	+6.8

Troe(arrheniusHigh=Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0.032, Ea=(144,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+35,'cm^6/(mol^2*s)'), n=-5.345, Ea=(3380,'cal/mol'), T0=(1,'K')), alpha=0.395, T3=(163.5,'K'), T1=(4250.3,'K'), T2=(1.25368e+06,'K'), efficiencies={Molecule(smiles="C"): 3.85, Molecule(smiles="O=C=O"): 4, Molecule(smiles="CC"): 4.5, Molecule(smiles="O"): 10, Molecule(smiles="[H][H]"): 4, Molecule(smiles="[He]"): 2, Molecule(smiles="N#N"): 1.4, Molecule(smiles="[C-]#[O+]"): 1.4, Molecule(smiles="[Ar]"): 0.61})

H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30

! Library reaction: NOx2018 ! Flux pairs: H(32), CH4(19); CH3(55), CH4(19); H(32)+CH3(55)(+M)=CH4(19)(+M) 2.300e+14 0.032 0.144 AR(52)/0.61/ CO2(21)/4.00/ CH4(19)/3.85/ C2H6(74)/4.50/ H2(17)/4.00/ CO(23)/1.40/ LOW/ 2.700e+35 -5.345 3.380 / TROE/ 3.950e-01 164 4.25e+03 1.25e+06 /

133.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+5.2	+6.4	+7.1

Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -0.87

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); H(32), H2(17); H(32)+CH4(19)=H2(17)+CH3(55) 4.100000e+03 3.156 8.755

134.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.7	+6.6	+7.2

Arrhenius(A=(440000,'cm^3/(mol*s)'), n=2.5, Ea=(6577,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.26
S298 (cal/mol*K) = 7.47
G298 (kcal/mol) = 0.03

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); O(30), OH(33); O(30)+CH4(19)=OH(33)+CH3(55) 4.400000e+05 2.500 6.577

135.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+6.0	+6.6	+6.9

Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2.182, Ea=(2506,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.70
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = -14.63

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); OH(33), H2O(3); OH(33)+CH4(19)=H2O(3)+CH3(55) 1.000000e+06 2.182 2.506

136.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+1.6	+3.6	+4.6

Arrhenius(A=(47000,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.53
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 16.56

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); HO2(53), H2O2(54); HO2(53)+CH4(19)=H2O2(54)+CH3(55) 4.700000e+04 2.500 21.000

137.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.9	-3.8	+0.5	+2.7

Arrhenius(A=(200000,'cm^3/(mol*s)'), n=2.745, Ea=(51714,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 55.82
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = 53.53

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); O2(2), HO2(53); O2(2)+CH4(19)=HO2(53)+CH3(55) 2.000000e+05 2.745 51.714

138.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -6.00

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); CH2(56), CH3(55); CH2(56)+CH4(19)=CH3(55)+CH3(55) 4.300000e+13 0.000 0.000

139.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.43
S298 (cal/mol*K) = 3.29
G298 (kcal/mol) = -15.41

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); CH2(S)(57), CH3(55); CH2(S)(57)+CH4(19)=CH3(55)+CH3(55) 4.300000e+13 0.000 0.000

140.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-400,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -57.76

! Library reaction: NOx2018 ! Flux pairs: CH4(19), C2H4(59); CH(58), H(32); CH(58)+CH4(19)=H(32)+C2H4(59) 3.000000e+13 0.000 -0.400

141.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.5	-7.1	-1.4	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-23.5	-6.1	-0.4	+2.4

ThirdBody(arrheniusLow=Arrhenius(A=(3.1e+15,'cm^3/(mol*s)'), n=0, Ea=(80871,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 107.32
S298 (cal/mol*K) = 28.50
G298 (kcal/mol) = 98.83

! Library reaction: NOx2018 ! Flux pairs: CH3(55), H2(17); CH3(55), CH(58); CH3(55)+M=H2(17)+CH(58)+M 3.100e+15 0.000 80.871

142.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.4	-7.6	-1.8	+1.1
log₁₀(k(10 bar)/[mole,m,s])	-24.4	-6.6	-0.8	+2.1

ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+15,'cm^3/(mol*s)'), n=0, Ea=(82659,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 110.51
S298 (cal/mol*K) = 27.58
G298 (kcal/mol) = 102.29

! Library reaction: NOx2018 ! Flux pairs: CH3(55), H(32); CH3(55), CH2(56); CH3(55)+M=H(32)+CH2(56)+M 2.200e+15 0.000 82.659

143.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.8	+6.1	+6.8

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.43, Ea=(11941,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.31
S298 (cal/mol*K) = 3.97
G298 (kcal/mol) = 5.12

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2(56); H(32), H2(17); H(32)+CH3(55)=H2(17)+CH2(56) 1.200000e+06 2.430 11.941

144.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -14.53

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH3(55); H2(17), H(32); H2(17)+CH2(S)(57)=H(32)+CH3(55) 7.200000e+13 0.000 0.000

145.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.91
S298 (cal/mol*K) = -5.32
G298 (kcal/mol) = -67.33

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2O(43); O(30), H(32); O(30)+CH3(55)=H(32)+CH2O(43) 6.900000e+13 0.000 0.000

146.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.92
S298 (cal/mol*K) = 20.88
G298 (kcal/mol) = -75.15

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CO(23); O(30), H(32); O(30), H2(17); O(30)+CH3(55)=H(32)+H2(17)+CO(23) 1.500000e+13 0.000 0.000

147.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.5	+6.2	+6.7

Arrhenius(A=(43000,'cm^3/(mol*s)'), n=2.568, Ea=(3997,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.25
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -8.63

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2(56); OH(33), H2O(3); OH(33)+CH3(55)=H2O(3)+CH2(56) 4.300000e+04 2.568 3.997

148.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.6	+6.8	+6.1	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+7.8	+7.3	+6.8	+6.3

PDepArrhenius(pressures=([0.001316,0.013158,0.131579,1.31579,13.1579,131.579],'atm'), arrhenius=[Arrhenius(A=(6.9e+30,'cm^3/(mol*s)'), n=-6.63794, Ea=(2829,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+32,'cm^3/(mol*s)'), n=-6.63695, Ea=(3364,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+32,'cm^3/(mol*s)'), n=-6.36057, Ea=(3954,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+30,'cm^3/(mol*s)'), n=-5.64842, Ea=(4214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+27,'cm^3/(mol*s)'), n=-4.33275, Ea=(3685,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-2.66369, Ea=(2451,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40

! Library reaction: NOx2018 ! Flux pairs: OH(33), CH3OH(60); CH3(55), CH3OH(60); OH(33)+CH3(55)=CH3OH(60) 1.000e+00 0.000 0.000 PLOG/ 0.001316 6.900e+30 -6.638 2.829 / PLOG/ 0.013158 1.100e+32 -6.637 3.364 / PLOG/ 0.131579 1.500e+32 -6.361 3.954 / PLOG/ 1.315790 5.600e+30 -5.648 4.214 / PLOG/ 13.157900 1.400e+27 -4.333 3.685 / PLOG/ 131.579000 1.300e+22 -2.664 2.451 /

149.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+6.7	+6.6	+6.6
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+6.4	+6.5	+6.6

PDepArrhenius(pressures=([0.001316,0.013158,0.131579,1.31579,13.1579,131.579],'atm'), arrhenius=[Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=-0.45845, Ea=(-496,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.53832, Ea=(-220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+15,'cm^3/(mol*s)'), n=-0.72747, Ea=(600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+15,'cm^3/(mol*s)'), n=-0.85972, Ea=(1888,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+14,'cm^3/(mol*s)'), n=-0.53864, Ea=(2932,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e+10,'cm^3/(mol*s)'), n=0.5956, Ea=(2923,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 0.73
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 0.78

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2(S)(57); OH(33), H2O(3); OH(33)+CH3(55)=H2O(3)+CH2(S)(57) 1.000e+00 0.000 0.000 PLOG/ 0.001316 1.100e+14 -0.458 -0.496 / PLOG/ 0.013158 2.200e+14 -0.538 -0.220 / PLOG/ 0.131579 1.200e+15 -0.727 0.600 / PLOG/ 1.315790 4.300e+15 -0.860 1.888 / PLOG/ 13.157900 4.400e+14 -0.539 2.932 / PLOG/ 131.579000 6.100e+10 0.596 2.923 /

150.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.3	+4.5	+4.6	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+3.8	+4.3	+4.5	+4.5

PDepArrhenius(pressures=([0.001316,0.013158,0.131579,1.31579,13.1579,131.579],'atm'), arrhenius=[Arrhenius(A=(3.9e+09,'cm^3/(mol*s)'), n=0.25392, Ea=(-1221,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0.06025, Ea=(-624,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+11,'cm^3/(mol*s)'), n=-0.24957, Ea=(498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=-0.53245, Ea=(2042,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+12,'cm^3/(mol*s)'), n=-0.43166, Ea=(3415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+09,'cm^3/(mol*s)'), n=0.45344, Ea=(3791,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -70.31
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -68.23

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2O(43); OH(33), H2(17); OH(33)+CH3(55)=H2(17)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.001316 3.900e+09 0.254 -1.221 / PLOG/ 0.013158 2.000e+10 0.060 -0.624 / PLOG/ 0.131579 2.800e+11 -0.250 0.498 / PLOG/ 1.315790 3.600e+12 -0.532 2.042 / PLOG/ 13.157900 2.200e+12 -0.432 3.415 / PLOG/ 131.579000 2.400e+09 0.453 3.791 /

151.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+6.1	+6.5	+6.8
log₁₀(k(10 bar)/[mole,m,s])	+4.7	+6.0	+6.5	+6.8

PDepArrhenius(pressures=([0.001316,0.013158,0.131579,1.31579,13.1579,131.579],'atm'), arrhenius=[Arrhenius(A=(8.4e+09,'cm^3/(mol*s)'), n=0.96279, Ea=(3230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.4e+09,'cm^3/(mol*s)'), n=0.96279, Ea=(3230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0.94201, Ea=(3295,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0.73966, Ea=(3971,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+11,'cm^3/(mol*s)'), n=0.4862, Ea=(5443,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0.9092, Ea=(6402,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 4.25
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 5.69

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2OH(61); OH(33), H(32); OH(33)+CH3(55)=H(32)+CH2OH(61) 1.000e+00 0.000 0.000 PLOG/ 0.001316 8.400e+09 0.963 3.230 / PLOG/ 0.013158 8.400e+09 0.963 3.230 / PLOG/ 0.131579 1.000e+10 0.942 3.295 / PLOG/ 1.315790 5.600e+10 0.740 3.971 / PLOG/ 13.157900 5.500e+11 0.486 5.443 / PLOG/ 131.579000 2.500e+10 0.909 6.402 /

152.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.6	+3.5	+4.6	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+0.6	+3.5	+4.5	+5.1

PDepArrhenius(pressures=([0.001316,0.013158,0.131579,1.31579,13.1579,131.579],'atm'), arrhenius=[Arrhenius(A=(7.9e+08,'cm^3/(mol*s)'), n=1.06509, Ea=(11859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+08,'cm^3/(mol*s)'), n=1.06509, Ea=(11859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+08,'cm^3/(mol*s)'), n=1.06509, Ea=(11859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+08,'cm^3/(mol*s)'), n=1.06457, Ea=(11859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+09,'cm^3/(mol*s)'), n=1.03413, Ea=(11970,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+09,'cm^3/(mol*s)'), n=0.92189, Ea=(12981,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 12.95
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = 15.50

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3O(62); OH(33), H(32); OH(33)+CH3(55)=H(32)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.001316 7.900e+08 1.065 11.859 / PLOG/ 0.013158 7.900e+08 1.065 11.859 / PLOG/ 0.131579 7.900e+08 1.065 11.859 / PLOG/ 1.315790 7.900e+08 1.065 11.859 / PLOG/ 13.157900 1.000e+09 1.034 11.970 / PLOG/ 131.579000 3.100e+09 0.922 12.981 /

153.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+6.0	+6.0	+6.1
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+5.8	+6.0	+6.1

PDepArrhenius(pressures=([0.001316,0.013158,0.131579,1.31579,13.1579,131.579],'atm'), arrhenius=[Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=0.83024, Ea=(-2323,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+09,'cm^3/(mol*s)'), n=0.63305, Ea=(-1701,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0.33964, Ea=(-565,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+11,'cm^3/(mol*s)'), n=0.11155, Ea=(932,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0.29509, Ea=(2200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.4e+07,'cm^3/(mol*s)'), n=1.28631, Ea=(2424,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -18.02
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -16.40

! Library reaction: NOx2018 ! Flux pairs: CH3(55), HCOH(63); OH(33), H2(17); OH(33)+CH3(55)=H2(17)+HCOH(63) 1.000e+00 0.000 0.000 PLOG/ 0.001316 1.200e+09 0.830 -2.323 / PLOG/ 0.013158 6.400e+09 0.633 -1.701 / PLOG/ 0.131579 8.000e+10 0.340 -0.565 / PLOG/ 1.315790 6.500e+11 0.112 0.932 / PLOG/ 13.157900 2.100e+11 0.295 2.200 / PLOG/ 131.579000 9.400e+07 1.286 2.424 /

154.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.2688, Ea=(-688,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.28
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -23.46

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3O(62); HO2(53), OH(33); HO2(53)+CH3(55)=OH(33)+CH3O(62) 1.000000e+12 0.269 -0.688

155.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+0.7	+2.8	+3.8

Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(28297,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 29.28
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = 30.04

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3O(62); O2(2), O(30); O2(2)+CH3(55)=O(30)+CH3O(62) 7.500000e+12 0.000 28.297

156.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.1	+3.8	+4.2

Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(9842,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.59
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -52.79

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2O(43); O2(2), OH(33); O2(2)+CH3(55)=OH(33)+CH2O(43) 1.900000e+11 0.000 9.842

157.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+4.7	+4.2	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+5.4	+5.0	+4.7

PDepArrhenius(pressures=([0.01,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(6.8e+24,'cm^3/(mol*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+22,'cm^3/(mol*s)'), n=-3.85, Ea=(2000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+21,'cm^3/(mol*s)'), n=-3.2, Ea=(2300,'cal/mol'), T0=(1,'K')), MultiArrhenius(arrhenius=[Arrhenius(A=(4.1e+20,'cm^3/(mol*s)'), n=-2.94, Ea=(1900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+29,'cm^3/(mol*s)'), n=-5.6, Ea=(6850,'cal/mol'), T0=(1,'K'))]), MultiArrhenius(arrhenius=[Arrhenius(A=(2.8e+18,'cm^3/(mol*s)'), n=-2.2, Ea=(1400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+28,'cm^3/(mol*s)'), n=-5.25, Ea=(6850,'cal/mol'), T0=(1,'K'))]), MultiArrhenius(arrhenius=[Arrhenius(A=(1.1e+19,'cm^3/(mol*s)'), n=-2.3, Ea=(1800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+30,'cm^3/(mol*s)'), n=-5.7, Ea=(8750,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -31.82
S298 (cal/mol*K) = -31.01
G298 (kcal/mol) = -22.58

! Library reaction: NOx2018 ! Flux pairs: O2(2), CH3OO(64); CH3(55), CH3OO(64); O2(2)+CH3(55)=CH3OO(64) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.800e+24 -3.000 0.000 / PLOG/ 1.000000 5.000e+22 -3.850 2.000 / PLOG/ 10.000000 3.400e+21 -3.200 2.300 / PLOG/ 20.000000 4.100e+20 -2.940 1.900 / PLOG/ 20.000000 3.300e+29 -5.600 6.850 / PLOG/ 50.000000 2.800e+18 -2.200 1.400 / PLOG/ 50.000000 5.600e+28 -5.250 6.850 / PLOG/ 100.000000 1.100e+19 -2.300 1.800 / PLOG/ 100.000000 4.100e+30 -5.700 8.750 /

158.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.7	+5.5	+6.0

Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.157, Ea=(6234,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.64
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -16.04

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), HCO(45); CH3(55), CH4(19); CH2O(43)+CH3(55)=HCO(45)+CH4(19) 3.500000e+05 2.157 6.234

159.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+2.6	+4.6	+5.6

Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0.887, Ea=(24224,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.87
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -6.94

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CO(23); CH3(55), H(32); CH3(55), CH4(19); CH2O(43)+CH3(55)=H(32)+CO(23)+CH4(19) 1.900000e+11 0.887 24.224

160.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.0	+6.3	+6.3	+6.1
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+6.1	+6.2	+6.1

PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.9e+18,'cm^3/(mol*s)'), n=-1.84, Ea=(2134,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e+18,'cm^3/(mol*s)'), n=-1.97, Ea=(2684,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+20,'cm^3/(mol*s)'), n=-2.3, Ea=(4781,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+21,'cm^3/(mol*s)'), n=-2.45, Ea=(7417,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); CH3(55), CH4(19); HCO(45)+CH3(55)=CO(23)+CH4(19) 1.000e+00 0.000 0.000 PLOG/ 0.050000 2.900e+18 -1.840 2.134 / PLOG/ 0.100000 8.700e+18 -1.970 2.684 / PLOG/ 1.000000 1.800e+20 -2.300 4.781 / PLOG/ 10.000000 1.100e+21 -2.450 7.417 /

161.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.3	+4.8	+4.9	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+3.6	+4.6	+4.9	+5.1

PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+06,'cm^3/(mol*s)'), n=1.24, Ea=(-1733,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+07,'cm^3/(mol*s)'), n=1.18, Ea=(-1303,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=0.75, Ea=(842,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+11,'cm^3/(mol*s)'), n=0.109, Ea=(4387,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -56.78
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -54.59

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CH2CO(65); CH3(55), H2(17); HCO(45)+CH3(55)=H2(17)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.050000 6.100e+06 1.240 -1.733 / PLOG/ 0.100000 1.100e+07 1.180 -1.303 / PLOG/ 1.000000 4.900e+08 0.750 0.842 / PLOG/ 10.000000 1.600e+11 0.109 4.387 /

162.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+4.2	+5.4	+6.0

Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(16055,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.66
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = 12.56

! Library reaction: NOx2018 ! Flux pairs: CH3(55), C2H5(66); CH3(55), H(32); CH3(55)+CH3(55)=H(32)+C2H5(66) 5.400000e+13 0.000 16.055

163.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.0	+8.0	+7.9

Arrhenius(A=(1.2e+15,'cm^3/(mol*s)'), n=-0.3432, Ea=(153,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.34
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = -60.35

! Library reaction: NOx2018 ! Flux pairs: CH3(55), C2H4(59); CH2(56), H(32); CH2(56)+CH3(55)=H(32)+C2H4(59) 1.200000e+15 -0.343 0.153

164.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.32
S298 (cal/mol*K) = -11.93
G298 (kcal/mol) = -69.76

! Library reaction: NOx2018 ! Flux pairs: CH3(55), C2H4(59); CH2(S)(57), H(32); CH2(S)(57)+CH3(55)=H(32)+C2H4(59) 2.000000e+13 0.000 0.000

165.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.49
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -52.42

! Library reaction: NOx2018 ! Flux pairs: CH3(55), C2H3(67); CH(58), H(32); CH(58)+CH3(55)=H(32)+C2H3(67) 3.000000e+13 0.000 0.000

166.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -99.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -97.82

! Library reaction: NOx2018 ! Flux pairs: CH3(55), C2H2(68); C(47), H(32); C(47)+CH3(55)=H(32)+C2H2(68) 5.000000e+13 0.000 0.000

167.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-27.8	-8.6	-2.3	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-26.8	-7.6	-1.3	+1.8

ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+15,'cm^3/(mol*s)'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 101.02
S298 (cal/mol*K) = 24.53
G298 (kcal/mol) = 93.71

! Library reaction: NOx2018 ! Flux pairs: CH2(56), H(32); CH2(56), CH(58); CH2(56)+M=H(32)+CH(58)+M 5.600e+15 0.000 89.000

168.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.4	-5.6	-0.7	+1.7
log₁₀(k(10 bar)/[mole,m,s])	-19.4	-4.6	+0.3	+2.7

ThirdBody(arrheniusLow=Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0.5, Ea=(68500,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 77.78
S298 (cal/mol*K) = 20.17
G298 (kcal/mol) = 71.77

! Library reaction: NOx2018 ! Flux pairs: CH2(56), H2(17); CH2(56), C(47); CH2(56)+M=H2(17)+C(47)+M 5.800e+12 0.500 68.500

169.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

MultiArrhenius(arrhenius=[Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -3.19
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -3.46

! Library reaction: NOx2018 H(32)+CH2(56)=H2(17)+CH(58) 1.600000e+14 0.000 0.000 DUPLICATE ! Library reaction: NOx2018 H(32)+CH2(56)=H2(17)+CH(58) 3.000000e+13 0.000 0.000 DUPLICATE

170.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.1	+8.1	+8.1

MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(536,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -75.23
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -80.27

! Library reaction: NOx2018 O(30)+CH2(56)=H(32)+H(32)+CO(23) 1.200000e+14 0.000 0.536 DUPLICATE ! Library reaction: NOx2018 O(30)+CH2(56)=H(32)+H(32)+CO(23) 3.000000e+13 0.000 0.000 DUPLICATE

171.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.8	+7.8	+7.8

Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(536,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -179.44
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -177.44

! Library reaction: NOx2018 ! Flux pairs: CH2(56), CO(23); O(30), H2(17); O(30)+CH2(56)=H2(17)+CO(23) 8.000000e+13 0.000 0.536

172.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

MultiArrhenius(arrhenius=[Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0.1228, Ea=(-161,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -76.62
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -73.36

! Library reaction: NOx2018 OH(33)+CH2(56)=H(32)+CH2O(43) 2.800000e+13 0.123 -0.161 DUPLICATE ! Library reaction: NOx2018 OH(33)+CH2(56)=H(32)+CH2O(43) 3.000000e+13 0.000 0.000 DUPLICATE

173.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(860000,'cm^3/(mol*s)'), n=2.019, Ea=(6776,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.74
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -17.22

! Library reaction: NOx2018 ! Flux pairs: CH2(56), CH(58); OH(33), H2O(3); OH(33)+CH2(56)=H2O(3)+CH(58) 8.600000e+05 2.019 6.776

174.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.4	+6.5	+6.6

Arrhenius(A=(2.1e+09,'cm^3/(mol*s)'), n=0.9929, Ea=(-269,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.27
S298 (cal/mol*K) = 10.25
G298 (kcal/mol) = -86.33

! Library reaction: NOx2018 ! Flux pairs: CH2(56), CO2(21); O2(2), H(32); O2(2), H(32); O2(2)+CH2(56)=H(32)+H(32)+CO2(21) 2.100000e+09 0.993 -0.269

175.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.3	+6.6	+6.8

Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=1.08, Ea=(1196,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -58.82

! Library reaction: NOx2018 ! Flux pairs: CH2(56), CH2O(43); O2(2), O(30); O2(2)+CH2(56)=O(30)+CH2O(43) 2.200000e+09 1.080 1.196

176.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+4.8	+4.9	+4.9

Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.25
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = -52.76

! Library reaction: NOx2018 ! Flux pairs: CO2(21), CH2O(43); CH2(56), CO(23); CO2(21)+CH2(56)=CO(23)+CH2O(43) 1.000000e+11 0.000 1.000

177.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.23
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -62.17

! Library reaction: NOx2018 ! Flux pairs: CO2(21), CH2O(43); CH2(S)(57), CO(23); CO2(21)+CH2(S)(57)=CO(23)+CH2O(43) 1.100000e+13 0.000 0.000

178.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0.0022, Ea=(8,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.38
S298 (cal/mol*K) = 9.38
G298 (kcal/mol) = -31.18

! Library reaction: NOx2018 ! Flux pairs: CH2(56), C2H2(68); CH2(56), H(32); CH2(56), H(32); CH2(56)+CH2(56)=H(32)+H(32)+C2H2(68) 7.000000e+13 0.002 0.008

179.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0.0022, Ea=(8,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -132.59
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -128.35

! Library reaction: NOx2018 ! Flux pairs: CH2(56), C2H2(68); CH2(56), H2(17); CH2(56)+CH2(56)=H2(17)+C2H2(68) 1.800000e+13 0.002 0.008

180.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -129.40
S298 (cal/mol*K) = -15.15
G298 (kcal/mol) = -124.89

! Library reaction: NOx2018 ! Flux pairs: CH2(56), C2H2(68); CH(58), H(32); CH(58)+CH2(56)=H(32)+C2H2(68) 4.000000e+13 0.000 0.000

181.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -77.19
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -76.19

! Library reaction: NOx2018 ! Flux pairs: CH2(56), C2H(69); C(47), H(32); C(47)+CH2(56)=H(32)+C2H(69) 5.000000e+13 0.000 0.000

182.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+7.0	+7.1	+7.1

Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(430,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2(56); N2(4), N2(4); N2(4)+CH2(S)(57)=N2(4)+CH2(56) 1.300000e+13 0.000 0.430

183.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.0	+7.0	+7.1

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(884,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2(56); AR(52), AR(52); AR(52)+CH2(S)(57)=AR(52)+CH2(56) 1.500000e+13 0.000 0.884

184.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.3	+8.3

Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2(56); H(32), H(32); H(32)+CH2(S)(57)=H(32)+CH2(56) 2.000000e+14 0.000 0.000

185.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2(56); O2(2), O2(2); O2(2)+CH2(S)(57)=O2(2)+CH2(56) 3.100000e+13 0.000 0.000

186.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2(56); H2O(3), H2O(3); H2O(3)+CH2(S)(57)=H2O(3)+CH2(56) 3.000000e+13 0.000 0.000

187.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.24
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -21.94

! Library reaction: NOx2018 ! Flux pairs: CH(58), C(47); H(32), H2(17); H(32)+CH(58)=H2(17)+C(47) 1.200000e+14 0.000 0.000

188.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -176.25
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -173.98

! Library reaction: NOx2018 ! Flux pairs: CH(58), CO(23); O(30), H(32); O(30)+CH(58)=H(32)+CO(23) 5.700000e+13 0.000 0.000

189.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -89.21
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -86.81

! Library reaction: NOx2018 ! Flux pairs: CH(58), HCO(45); OH(33), H(32); OH(33)+CH(58)=H(32)+HCO(45) 3.000000e+13 0.000 0.000

190.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+5.5	+6.5	+6.9

Arrhenius(A=(1.8e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.44
S298 (cal/mol*K) = 14.34
G298 (kcal/mol) = -77.71

! Library reaction: NOx2018 ! Flux pairs: CH(58), CO(23); OH(33), H(32); OH(33), H(32); OH(33)+CH(58)=H(32)+H(32)+CO(23) 1.800000e+23 -2.473 19.927

191.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.9	+7.5	+7.9

Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.80
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -35.70

! Library reaction: NOx2018 ! Flux pairs: CH(58), C(47); OH(33), H2O(3); OH(33)+CH(58)=H2O(3)+C(47) 4.000000e+07 2.000 3.000

192.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -72.89
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -72.27

! Library reaction: NOx2018 ! Flux pairs: CH(58), HCO(45); O2(2), O(30); O2(2)+CH(58)=O(30)+HCO(45) 9.700000e+13 0.000 0.000

193.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+5.5	+6.5	+7.0

Arrhenius(A=(2e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -57.11
S298 (cal/mol*K) = 20.34
G298 (kcal/mol) = -63.18

! Library reaction: NOx2018 ! Flux pairs: CH(58), CO(23); O2(2), H(32); O2(2), O(30); O2(2)+CH(58)=O(30)+H(32)+CO(23) 2.000000e+23 -2.473 19.927

194.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.8	+6.9	+7.0

Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.59, Ea=(-2610,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.87
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -56.14

! Library reaction: NOx2018 ! Flux pairs: CH(58), CH2O(43); H2O(3), H(32); H2O(3)+CH(58)=H(32)+CH2O(43) 2.800000e+07 1.590 -2.610

195.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.4	+6.7	+6.8

Arrhenius(A=(8.8e+06,'cm^3/(mol*s)'), n=1.75, Ea=(-1040,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.84
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -66.21

! Library reaction: NOx2018 ! Flux pairs: CO2(21), HCO(45); CH(58), CO(23); CO2(21)+CH(58)=CO(23)+HCO(45) 8.800000e+06 1.750 -1.040

196.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+4.4	+5.7	+6.3

Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=-0.723, Ea=(18887,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.07
S298 (cal/mol*K) = 27.01
G298 (kcal/mol) = -57.12

! Library reaction: NOx2018 ! Flux pairs: CO2(21), CO(23); CH(58), H(32); CH(58), CO(23); CO2(21)+CH(58)=H(32)+CO(23)+CO(23) 5.300000e+16 -0.723 18.887

197.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.1	+8.1	+8.0

Arrhenius(A=(9.5e+13,'cm^3/(mol*s)'), n=0, Ea=(-517,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.68
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -73.16

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), CH2CO(65); CH(58), H(32); CH(58)+CH2O(43)=H(32)+CH2CO(65) 9.500000e+13 0.000 -0.517

198.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -152.94

! Library reaction: NOx2018 ! Flux pairs: C(47), CO(23); OH(33), H(32); OH(33)+C(47)=H(32)+CO(23) 5.000000e+13 0.000 0.000

199.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -138.40

! Library reaction: NOx2018 ! Flux pairs: C(47), CO(23); O2(2), O(30); O2(2)+C(47)=O(30)+CO(23) 2.000000e+13 0.000 0.000

200.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-46.9	-28.0	-22.4	-19.9
log₁₀(k(10 bar)/[mole,m,s])	-45.9	-27.0	-21.4	-18.9

Troe(arrheniusHigh=Arrhenius(A=(3.1e+18,'s^-1'), n=-1.017, Ea=(91712,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+23,'cm^3/(mol*s)'), n=-8.3446, Ea=(99596,'cal/mol'), T0=(1,'K')), alpha=0.9922, T3=(943,'K'), T1=(47310,'K'), T2=(47110,'K'), efficiencies={})

H298 (kcal/mol) = 92.97
S298 (cal/mol*K) = 32.88
G298 (kcal/mol) = 83.18

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), H2O(3); CH3OH(60), CH2(S)(57); CH3OH(60)(+M)=H2O(3)+CH2(S)(57)(+M) 3.100e+18 -1.017 91.712 LOW/ 5.400e+23 -8.345 99.596 / TROE/ 9.922e-01 943 4.73e+04 4.71e+04 /

201.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.3	+6.4	+5.4	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+7.4	+6.8	+6.1	+5.3

Troe(arrheniusHigh=Arrhenius(A=(4.3e+15,'cm^3/(mol*s)'), n=-0.79, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.844e+37,'cm^6/(mol^2*s)'), n=-6.21, Ea=(1333,'cal/mol'), T0=(1,'K')), alpha=0.25, T3=(210,'K'), T1=(1434,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09

! Library reaction: NOx2018 ! Flux pairs: H(32), CH3OH(60); CH2OH(61), CH3OH(60); H(32)+CH2OH(61)(+M)=CH3OH(60)(+M) 4.300e+15 -0.790 0.000 LOW/ 3.844e+37 -6.210 1.333 / TROE/ 2.500e-01 210 1.43e+03 1e+30 /

202.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.8	+5.3	+4.9	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+5.8	+6.3	+5.9	+5.3

Troe(arrheniusHigh=Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0.515, Ea=(50,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.66e+41,'cm^6/(mol^2*s)'), n=-7.44, Ea=(14080,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={Molecule(smiles="C"): 2, Molecule(smiles="O=C=O"): 2, Molecule(smiles="CC"): 3, Molecule(smiles="O"): 6, Molecule(smiles="[H][H]"): 2, Molecule(smiles="N#N"): 1, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90

! Library reaction: NOx2018 ! Flux pairs: H(32), CH3OH(60); CH3O(62), CH3OH(60); H(32)+CH3O(62)(+M)=CH3OH(60)(+M) 2.400e+12 0.515 0.050 CH4(19)/2.00/ CO2(21)/2.00/ H2(17)/2.00/ C2H6(74)/3.00/ CO(23)/1.50/ LOW/ 4.660e+41 -7.440 14.080 / TROE/ 7.000e-01 100 9e+04 1e+04 /

203.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+6.0	+6.8	+7.3

Arrhenius(A=(66000,'cm^3/(mol*s)'), n=2.728, Ea=(4449,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -9.08

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); H(32), H2(17); H(32)+CH3OH(60)=H2(17)+CH2OH(61) 6.600000e+04 2.728 4.449

204.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.6	+5.7	+6.4

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.658, Ea=(9221,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 0.72

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH3O(62); H(32), H2(17); H(32)+CH3OH(60)=H2(17)+CH3O(62) 4.100000e+04 2.658 9.221

205.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.2	+6.5	+6.7

Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(5305,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.31
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -8.18

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); O(30), OH(33); O(30)+CH3OH(60)=OH(33)+CH2OH(61) 2.100000e+13 0.000 5.305

206.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.4	+5.8	+6.0

Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(5305,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = 1.63

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH3O(62); O(30), OH(33); O(30)+CH3OH(60)=OH(33)+CH3O(62) 3.700000e+12 0.000 5.305

207.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.5	+6.7	+6.9

Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.4434, Ea=(113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.27
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -22.84

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); OH(33), H2O(3); OH(33)+CH3OH(60)=H2O(3)+CH2OH(61) 1.500000e+08 1.443 0.113

208.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+6.0	+6.2

Arrhenius(A=(2.7e+07,'cm^3/(mol*s)'), n=1.4434, Ea=(113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.57
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -13.03

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH3O(62); OH(33), H2O(3); OH(33)+CH3OH(60)=H2O(3)+CH3O(62) 2.700000e+07 1.443 0.113

209.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.8	+4.4	+5.4

Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(10346,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = 8.36

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); HO2(53), H2O2(54); HO2(53)+CH3OH(60)=H2O2(54)+CH2OH(61) 3.500000e-04 4.850 10.346

210.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.3	+1.5	+3.5	+4.7

Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.61, Ea=(15928,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.66
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 18.16

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH3O(62); HO2(53), H2O2(54); HO2(53)+CH3OH(60)=H2O2(54)+CH3O(62) 1.500000e-03 4.610 15.928

211.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.0	+0.5	+2.4

Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(42760,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 47.24
S298 (cal/mol*K) = 6.44
G298 (kcal/mol) = 45.32

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); O2(2), HO2(53); O2(2)+CH3OH(60)=HO2(53)+CH2OH(61) 3.600000e+05 2.270 42.760

212.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.1	+5.1	+5.1

Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -55.13

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH3OH(60); HO2(53), O2(2); HO2(53)+CH3O(62)=O2(2)+CH3OH(60) 1.400000e+11 0.000 0.000

213.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.3	+4.5	+5.2

Arrhenius(A=(0.013,'cm^3/(mol*s)'), n=4.161, Ea=(6002,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.13
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = 1.60

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH3O(62); CH3(55), CH4(19); CH3(55)+CH3OH(60)=CH3O(62)+CH4(19) 1.300000e-02 4.161 6.002

214.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.6	+4.8	+5.6

Arrhenius(A=(0.74,'cm^3/(mol*s)'), n=3.781, Ea=(7183,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.57
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -8.21

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); CH3(55), CH4(19); CH3(55)+CH3OH(60)=CH2OH(61)+CH4(19) 7.400000e-01 3.781 7.183

215.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.3	+3.8	+5.9	+6.8
log₁₀(k(10 bar)/[mole,m,s])	-4.3	+4.2	+6.5	+7.6

Troe(arrheniusHigh=Arrhenius(A=(7.4e+10,'s^-1'), n=0.811, Ea=(39559,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=-1.99, Ea=(23983,'cal/mol'), T0=(1,'K')), alpha=0.844, T3=(900,'K'), T1=(1,'K'), T2=(3315,'K'), efficiencies={Molecule(smiles="C"): 2, Molecule(smiles="O=C=O"): 2, Molecule(smiles="O"): 6, Molecule(smiles="[H][H]"): 2, Molecule(smiles="[He]"): 0.67, Molecule(smiles="[O][O]"): 1, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[Ar]"): 0.85})

H298 (kcal/mol) = 29.64
S298 (cal/mol*K) = 21.47
G298 (kcal/mol) = 23.25

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), H(32); CH2OH(61), CH2O(43); CH2OH(61)(+M)=H(32)+CH2O(43)(+M) 7.400e+10 0.811 39.559 CH4(19)/2.00/ CO2(21)/2.00/ H2(17)/2.00/ CO(23)/1.50/ AR(52)/0.85/ LOW/ 3.500e+21 -1.990 23.983 / TROE/ 8.440e-01 900 1 3.32e+03 /

216.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.1	+6.5	+6.7

Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=1.86, Ea=(147,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2O(43); H(32), H2(17); H(32)+CH2OH(61)=H2(17)+CH2O(43) 4.000000e+06 1.860 0.147

217.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.0	+7.9	+7.9

Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-693,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.16
S298 (cal/mol*K) = -0.48
G298 (kcal/mol) = -73.02

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2O(43); O(30), OH(33); O(30)+CH2OH(61)=OH(33)+CH2O(43) 6.600000e+13 0.000 -0.693

218.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2O(43); OH(33), H2O(3); OH(33)+CH2OH(61)=H2O(3)+CH2O(43) 2.400000e+13 0.000 0.000

219.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -57.89
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = -56.49

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2O(43); HO2(53), H2O2(54); HO2(53)+CH2OH(61)=H2O2(54)+CH2O(43) 1.200000e+13 0.000 0.000

220.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+7.1	+7.3	+7.5

MultiArrhenius(arrhenius=[Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+16,'cm^3/(mol*s)'), n=-1.5, Ea=(0,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -19.61
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -19.52

! Library reaction: NOx2018 O2(2)+CH2OH(61)=HO2(53)+CH2O(43) 7.200000e+13 0.000 3.736 DUPLICATE ! Library reaction: NOx2018 O2(2)+CH2OH(61)=HO2(53)+CH2O(43) 2.900000e+16 -1.500 0.000 DUPLICATE

221.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.7	+6.5	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+5.1	+6.2	+6.3	+6.2

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.3e+24,'cm^3/(mol*s)'), n=-3.7134, Ea=(2798,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+25,'cm^3/(mol*s)'), n=-3.7867, Ea=(3001,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+27,'cm^3/(mol*s)'), n=-4.45, Ea=(5345,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+29,'cm^3/(mol*s)'), n=-5.0344, Ea=(9245,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+27,'cm^3/(mol*s)'), n=-4.1839, Ea=(11152,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e+17,'cm^3/(mol*s)'), n=-1.3688, Ea=(8978,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -76.84
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -74.68

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), C2H4(59); CH3(55), H2O(3); CH3(55)+CH2OH(61)=H2O(3)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 6.300e+24 -3.713 2.798 / PLOG/ 0.010000 1.200e+25 -3.787 3.001 / PLOG/ 0.100000 3.200e+27 -4.450 5.345 / PLOG/ 1.000000 7.200e+29 -5.034 9.245 / PLOG/ 10.000000 1.700e+27 -4.184 11.152 / PLOG/ 100.000000 3.900e+17 -1.369 8.978 /

222.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH3OH(60); HCO(45), CO(23); HCO(45)+CH2OH(61)=CO(23)+CH3OH(60) 1.000000e+13 0.000 0.000

223.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2O(43); HCO(45), CH2O(43); HCO(45)+CH2OH(61)=CH2O(43)+CH2O(43) 1.500000e+13 0.000 0.000

224.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.9	+5.8	+6.4

Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5862,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -7.83

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH3OH(60); CH2O(43), HCO(45); CH2O(43)+CH2OH(61)=HCO(45)+CH3OH(60) 5.500000e+03 2.810 5.862

225.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+2.9	+4.8	+5.8

Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0.337, Ea=(25789,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.70
S298 (cal/mol*K) = 21.61
G298 (kcal/mol) = 1.26

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH3OH(60); CH2O(43), H(32); CH2O(43), CO(23); CH2O(43)+CH2OH(61)=H(32)+CO(23)+CH3OH(60) 3.300000e+13 0.337 25.789

226.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH3OH(60); CH2OH(61), CH2O(43); CH2OH(61)+CH2OH(61)=CH2O(43)+CH3OH(60) 4.800000e+12 0.000 0.000

227.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.4	+6.4	+6.4

Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH3OH(60); CH2OH(61), CH2O(43); CH2OH(61)+CH3O(62)=CH2O(43)+CH3OH(60) 2.400000e+12 0.000 0.000

228.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.8	+6.0	+7.2	+7.7
log₁₀(k(10 bar)/[mole,m,s])	+2.3	+6.8	+8.1	+8.7

Troe(arrheniusHigh=Arrhenius(A=(1.1e+10,'s^-1'), n=1.21, Ea=(24069,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+16,'cm^3/(mol*s)'), n=-0.547, Ea=(18012,'cal/mol'), T0=(1,'K')), alpha=0.341, T3=(28,'K'), T1=(1000,'K'), T2=(2339,'K'), efficiencies={Molecule(smiles="C"): 2, Molecule(smiles="O=C=O"): 2, Molecule(smiles="O"): 6, Molecule(smiles="[H][H]"): 2, Molecule(smiles="[He]"): 0.67, Molecule(smiles="[O][O]"): 1, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[Ar]"): 0.85})

H298 (kcal/mol) = 20.94
S298 (cal/mol*K) = 25.18
G298 (kcal/mol) = 13.44

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), H(32); CH3O(62), CH2O(43); CH3O(62)(+M)=H(32)+CH2O(43)(+M) 1.100e+10 1.210 24.069 CH4(19)/2.00/ CO2(21)/2.00/ H2(17)/2.00/ CO(23)/1.50/ AR(52)/0.85/ LOW/ 6.000e+16 -0.547 18.012 / TROE/ 3.410e-01 28 1e+03 2.34e+03 /

229.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.5	+7.7	+7.9

Arrhenius(A=(7.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-519,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); H(32), H2(17); H(32)+CH3O(62)=H2(17)+CH2O(43) 7.600000e+08 1.500 -0.519

230.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.86
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = -82.83

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); O(30), OH(33); O(30)+CH3O(62)=OH(33)+CH2O(43) 3.800000e+12 0.000 0.000

231.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); OH(33), H2O(3); OH(33)+CH3O(62)=H2O(3)+CH2O(43) 1.800000e+13 0.000 0.000

232.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.59
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -66.29

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); HO2(53), H2O2(54); HO2(53)+CH3O(62)=H2O2(54)+CH2O(43) 3.000000e+11 0.000 0.000

233.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.6	+5.2	+5.6

Arrhenius(A=(0.48,'cm^3/(mol*s)'), n=3.567, Ea=(-1055,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.31
S298 (cal/mol*K) = 3.42
G298 (kcal/mol) = -29.33

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); O2(2), HO2(53); O2(2)+CH3O(62)=HO2(53)+CH2O(43) 4.800000e-01 3.567 -1.055

234.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.2	+3.0	+2.7

Arrhenius(A=(9.5e+25,'cm^3/(mol*s)'), n=-4.93, Ea=(9080,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.32
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = -36.09

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CO2(21); CO(23), CH3(55); CO(23)+CH3O(62)=CO2(21)+CH3(55) 9.500000e+25 -4.930 9.080

235.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); CH3(55), CH4(19); CH3(55)+CH3O(62)=CH2O(43)+CH4(19) 2.400000e+13 0.000 0.000

236.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.3	+5.5	+5.6

Arrhenius(A=(6.6e+11,'cm^3/(mol*s)'), n=0, Ea=(2285,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = -17.64

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH3OH(60); CH2O(43), HCO(45); CH2O(43)+CH3O(62)=HCO(45)+CH3OH(60) 6.600000e+11 0.000 2.285

237.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH3OH(60); CH3O(62), CH2O(43); CH3O(62)+CH3O(62)=CH2O(43)+CH3OH(60) 6.000000e+13 0.000 0.000

238.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.4	+4.6	+6.6	+7.3
log₁₀(k(10 bar)/[mole,m,s])	-3.0	+5.3	+7.4	+8.2

Troe(arrheniusHigh=Arrhenius(A=(4.1e+19,'s^-1'), n=-1.153, Ea=(44226,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.9e+42,'cm^3/(mol*s)'), n=-7.502, Ea=(46730,'cal/mol'), T0=(1,'K')), alpha=0.8375, T3=(36562,'K'), T1=(498.8,'K'), T2=(9990,'K'), efficiencies={})

H298 (kcal/mol) = 44.41
S298 (cal/mol*K) = 35.45
G298 (kcal/mol) = 33.85

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), OH(33); CH3OOH(70), CH3O(62); CH3OOH(70)(+M)=OH(33)+CH3O(62)(+M) 4.100e+19 -1.153 44.226 LOW/ 3.900e+42 -7.502 46.730 / TROE/ 8.375e-01 3.66e+04 499 9.99e+03 /

239.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+4.3	+4.5	+4.5

Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.63
S298 (cal/mol*K) = 6.72
G298 (kcal/mol) = -7.63

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH2OOH(71); H(32), H2(17); H(32)+CH3OOH(70)=H2(17)+CH2OOH(71) 5.400000e+10 0.000 1.860

240.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+4.3	+4.5	+4.5

Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 5.32
G298 (kcal/mol) = -19.67

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH3OO(64); H(32), H2(17); H(32)+CH3OOH(70)=H2(17)+CH3OO(64) 5.400000e+10 0.000 1.860

241.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+3.7	+3.8	+3.9

Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.35
S298 (cal/mol*K) = 9.15
G298 (kcal/mol) = -77.08

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH3O(62); H(32), H2O(3); H(32)+CH3OOH(70)=H2O(3)+CH3O(62) 1.200000e+10 0.000 1.860

242.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.2	+6.5	+6.7

Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.23
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = -6.73

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH2OOH(71); O(30), OH(33); O(30)+CH3OOH(70)=OH(33)+CH2OOH(71) 1.600000e+13 0.000 4.750

243.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.9	+6.2	+6.4

Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.68
S298 (cal/mol*K) = 6.98
G298 (kcal/mol) = -18.76

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH3OO(64); O(30), OH(33); O(30)+CH3OOH(70)=OH(33)+CH3OO(64) 8.700000e+12 0.000 4.750

244.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.1	+6.1

Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.64
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = -33.43

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH3OO(64); OH(33), H2O(3); OH(33)+CH3OOH(70)=H2O(3)+CH3OO(64) 1.100000e+12 0.000 -0.437

245.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.9

Arrhenius(A=(7.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-258,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -21.39

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH2OOH(71); OH(33), H2O(3); OH(33)+CH3OOH(70)=H2O(3)+CH2OOH(71) 7.200000e+11 0.000 -0.258

246.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.41
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -2.23

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH3OO(64); HO2(53), H2O2(54); HO2(53)+CH3OOH(70)=H2O2(54)+CH3OO(64) 4.100000e+04 2.500 10.206

247.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.71
S298 (cal/mol*K) = 6.52
G298 (kcal/mol) = -43.65

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3O(62); H(32), OH(33); H(32)+CH3OO(64)=OH(33)+CH3O(62) 1.000000e+14 0.000 0.000

248.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.6	+7.7	+7.8

Arrhenius(A=(2.9e+10,'cm^3/(mol*s)'), n=1, Ea=(-724,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.04
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -58.19

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3O(62); O(30), O2(2); O(30)+CH3OO(64)=O2(2)+CH3O(62) 2.900000e+10 1.000 -0.724

249.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.42
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -59.82

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OH(60); OH(33), O2(2); OH(33)+CH3OO(64)=O2(2)+CH3OH(60) 1.700000e+14 0.000 0.000

250.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.7	+5.6	+5.6

Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-1490,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.87
S298 (cal/mol*K) = -7.17
G298 (kcal/mol) = -34.74

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OOH(70); HO2(53), O2(2); HO2(53)+CH3OO(64)=O2(2)+CH3OOH(70) 2.500000e+11 0.000 -1.490

251.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.0	+6.9	+6.9

Arrhenius(A=(5.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.76
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -28.16

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3O(62); CH3(55), CH3O(62); CH3(55)+CH3OO(64)=CH3O(62)+CH3O(62) 5.100000e+12 0.000 -1.411

252.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+4.2	+5.0	+5.5

Arrhenius(A=(0.0016,'cm^3/(mol*s)'), n=4.322, Ea=(-235,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -18.80

! Library reaction: NOx2018 ! Flux pairs: CH3OOH(70), CH3OO(64); CH3(55), CH4(19); CH3(55)+CH3OOH(70)=CH3OO(64)+CH4(19) 1.600000e-03 4.322 -0.235

253.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.48
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -54.26

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OOH(70); CH2OH(61), CH2O(43); CH2OH(61)+CH3OO(64)=CH2O(43)+CH3OOH(70) 1.200000e+13 0.000 0.000

254.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -50.31
S298 (cal/mol*K) = 16.26
G298 (kcal/mol) = -55.15

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CO2(21); HCO(45), H(32); HCO(45), CH3O(62); HCO(45)+CH3OO(64)=H(32)+CO2(21)+CH3O(62) 3.000000e+13 0.000 0.000

255.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.8	+3.5	+4.4

Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.08
S298 (cal/mol*K) = -6.15
G298 (kcal/mol) = -64.25

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CO2(21); CO(23), CH3O(62); CO(23)+CH3OO(64)=CO2(21)+CH3O(62) 1.600000e+05 2.180 17.940

256.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.30
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = 2.76

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OOH(70); CH2O(43), HCO(45); CH2O(43)+CH3OO(64)=HCO(45)+CH3OOH(70) 4.100000e+04 2.500 10.206

257.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+1.9	+4.1	+5.2

Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=0.027, Ea=(30133,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = 20.88
G298 (kcal/mol) = 11.85

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OOH(70); CH2O(43), H(32); CH2O(43), CO(23); CH2O(43)+CH3OO(64)=H(32)+CO(23)+CH3OOH(70) 2.500000e+14 0.027 30.133

258.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.5

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -65.18
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -64.06

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OOH(70); CH3O(62), CH2O(43); CH3O(62)+CH3OO(64)=CH2O(43)+CH3OOH(70) 3.000000e+11 0.000 0.000

259.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.4	+4.8	+5.5

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(19400,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.37
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = 10.59

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OOH(70); CH3OH(60), CH2OH(61); CH3OO(64)+CH3OH(60)=CH2OH(61)+CH3OOH(70) 4.000000e+13 0.000 19.400

260.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+4.9	+4.8	+4.8

MultiArrhenius(arrhenius=[Arrhenius(A=(1.1e+18,'cm^3/(mol*s)'), n=-2.4, Ea=(1800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+10,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 3.06
S298 (cal/mol*K) = 28.98
G298 (kcal/mol) = -5.58

! Library reaction: NOx2018 CH3OO(64)+CH3OO(64)=O2(2)+CH3O(62)+CH3O(62) 1.100000e+18 -2.400 1.800 DUPLICATE ! Library reaction: NOx2018 CH3OO(64)+CH3OO(64)=O2(2)+CH3O(62)+CH3O(62) 7.000000e+10 0.000 0.800 DUPLICATE

261.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+4.0	+3.8	+3.7

Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=-0.55, Ea=(-1600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.19
S298 (cal/mol*K) = 29.67
G298 (kcal/mol) = -90.03

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3OH(60); CH3OO(64), O2(2); CH3OO(64), CH2O(43); CH3OO(64)+CH3OO(64)=O2(2)+CH2O(43)+CH3OH(60) 2.000000e+11 -0.550 -1.600

262.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.2	+9.3	+9.2	+9.1
log₁₀(k(10 bar)/[mole,m,s])	+10.2	+10.3	+10.2	+10.2

PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.6e+10,'s^-1'), n=-0.925, Ea=(1567,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+12,'s^-1'), n=-0.925, Ea=(1567,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+13,'s^-1'), n=-0.927, Ea=(1579,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+14,'s^-1'), n=-1.064, Ea=(1744,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -33.22
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -42.25

! Library reaction: NOx2018 ! Flux pairs: CH2OOH(71), OH(33); CH2OOH(71), CH2O(43); CH2OOH(71)=OH(33)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.040000 9.600e+10 -0.925 1.567 / PLOG/ 1.000000 2.400e+12 -0.925 1.567 / PLOG/ 10.000000 2.500e+13 -0.927 1.579 / PLOG/ 100.000000 7.000e+14 -1.064 1.744 /

263.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.3	+6.7	+9.0	+10.2

Arrhenius(A=(5.2e+13,'s^-1'), n=0, Ea=(32109,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -51.84

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), CH2O(43); HCOH(63)=CH2O(43) 5.200000e+13 0.000 32.109

264.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.8	+3.0	+6.6	+8.4

Arrhenius(A=(6.6e+13,'s^-1'), n=0, Ea=(49465,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.30
S298 (cal/mol*K) = 24.68
G298 (kcal/mol) = -59.66

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), H2(17); HCOH(63), CO(23); HCOH(63)=H2(17)+CO(23) 6.600000e+13 0.000 49.465

265.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -51.84

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), CH2O(43); H(32), H(32); H(32)+HCOH(63)=H(32)+CH2O(43) 1.000000e+14 0.000 0.000

266.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.07
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -68.75

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), HCO(45); H(32), H2(17); H(32)+HCOH(63)=H2(17)+HCO(45) 2.000000e+13 0.000 0.000

267.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.30
S298 (cal/mol*K) = 24.68
G298 (kcal/mol) = -59.66

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), CO(23); H(32), H(32); H(32), H2(17); H(32)+HCOH(63)=H(32)+H2(17)+CO(23) 1.000000e+13 0.000 0.000

268.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.27
S298 (cal/mol*K) = 13.67
G298 (kcal/mol) = -79.34

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), CO2(21); O(30), H(32); O(30), H(32); O(30)+HCOH(63)=H(32)+H(32)+CO2(21) 3.000000e+13 0.000 0.000

269.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -82.63
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -82.51

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), HCO(45); OH(33), H2O(3); OH(33)+HCOH(63)=H2O(3)+HCO(45) 2.000000e+13 0.000 0.000

270.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.86
S298 (cal/mol*K) = 22.00
G298 (kcal/mol) = -73.41

! Library reaction: NOx2018 ! Flux pairs: HCOH(63), CO(23); OH(33), H(32); OH(33), H2O(3); OH(33)+HCOH(63)=H(32)+H2O(3)+CO(23) 1.000000e+13 0.000 0.000

271.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.8	+5.4	+5.7

Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=1.63, Ea=(4282,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.33
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = -13.67

! Library reaction: NOx2018 ! Flux pairs: OH(33), HOCH2O(72); CH2O(43), HOCH2O(72); OH(33)+CH2O(43)=HOCH2O(72) 6.300000e+06 1.630 4.282

272.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+10.7	+11.8	+12.4

Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = 23.21
G298 (kcal/mol) = -4.49

! Library reaction: NOx2018 ! Flux pairs: HOCH2O(72), H(32); HOCH2O(72), HOCHO(73); HOCH2O(72)=H(32)+HOCHO(73) 1.000000e+14 0.000 14.900

273.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.4	+7.0	+6.3	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+7.4	+7.2	+6.7	+6.1

Troe(arrheniusHigh=Arrhenius(A=(9.5e+14,'cm^3/(mol*s)'), n=-0.538, Ea=(179,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.269e+41,'cm^6/(mol^2*s)'), n=-7, Ea=(2762,'cal/mol'), T0=(1,'K')), alpha=0.62, T3=(73,'K'), T1=(1180,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -90.45
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = -79.09

! Library reaction: NOx2018 ! Flux pairs: CH3(55), C2H6(74); CH3(55), C2H6(74); CH3(55)+CH3(55)(+M)=C2H6(74)(+M) 9.500e+14 -0.538 0.179 LOW/ 1.269e+41 -7.000 2.762 / TROE/ 6.200e-01 73 1.18e+03 1e+30 /

274.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+6.1	+7.1	+7.6

MultiArrhenius(arrhenius=[Arrhenius(A=(7400,'cm^3/(mol*s)'), n=3.1, Ea=(5340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=0, Ea=(13667,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = -5.52

! Library reaction: NOx2018 H(32)+C2H6(74)=H2(17)+C2H5(66) 7.400000e+03 3.100 5.340 DUPLICATE ! Library reaction: NOx2018 H(32)+C2H6(74)=H2(17)+C2H5(66) 3.300000e+14 0.000 13.667 DUPLICATE

275.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+6.4	+7.3	+7.9

Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.8, Ea=(5800,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.69
S298 (cal/mol*K) = 9.81
G298 (kcal/mol) = -4.62

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); O(30), OH(33); O(30)+C2H6(74)=OH(33)+C2H5(66) 1.800000e+05 2.800 5.800

276.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.7	+7.2	+7.5

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=2.224, Ea=(741,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.65
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -19.28

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); OH(33), H2O(3); OH(33)+C2H6(74)=H2O(3)+C2H5(66) 1.600000e+06 2.224 0.741

277.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+2.8	+4.6	+5.6

Arrhenius(A=(87000,'cm^3/(mol*s)'), n=2.65, Ea=(18900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 13.58
S298 (cal/mol*K) = 5.59
G298 (kcal/mol) = 11.91

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); HO2(53), H2O2(54); HO2(53)+C2H6(74)=H2O2(54)+C2H5(66) 8.700000e+04 2.650 18.900

278.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.1	-3.7	+0.3	+2.3

Arrhenius(A=(2.9e+07,'cm^3/(mol*s)'), n=1.9, Ea=(49548,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 51.86
S298 (cal/mol*K) = 10.00
G298 (kcal/mol) = 48.88

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); O2(2), HO2(53); O2(2)+C2H6(74)=HO2(53)+C2H5(66) 2.900000e+07 1.900 49.548

279.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+3.6	+5.0	+5.8

Arrhenius(A=(35,'cm^3/(mol*s)'), n=3.44, Ea=(10384,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.95
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -4.65

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); CH3(55), CH4(19); CH3(55)+C2H6(74)=CH4(19)+C2H5(66) 3.500000e+01 3.440 10.384

280.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.38
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = -20.06

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); CH2(S)(57), CH3(55); CH2(S)(57)+C2H6(74)=CH3(55)+C2H5(66) 1.200000e+14 0.000 0.000

281.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+2.5	+4.3	+5.4

Arrhenius(A=(19,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 14.99
S298 (cal/mol*K) = 2.83
G298 (kcal/mol) = 14.15

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); CH3OO(64), CH3OOH(70); CH3OO(64)+C2H6(74)=CH3OOH(70)+C2H5(66) 1.900000e+01 3.640 17.100

282.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+6.5	+6.1	+5.4
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+6.9	+6.8	+6.4

Troe(arrheniusHigh=Arrhenius(A=(1.4e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(152.4,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2, Molecule(smiles="O=C=O"): 3, Molecule(smiles="O"): 10, Molecule(smiles="N#N"): 1.2})

H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -20.56
G298 (kcal/mol) = -29.39

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H5(66); C2H4(59), C2H5(66); H(32)+C2H4(59)(+M)=C2H5(66)(+M) 1.400e+09 1.463 1.355 CO(23)/1.50/ H2(17)/2.00/ CO2(21)/3.00/ LOW/ 2.000e+39 -6.642 5.769 / TROE/ -5.690e-01 299 9.15e+03 152 /

283.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.0	+7.4	+6.6	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+8.3	+7.9	+7.4	+6.7

Troe(arrheniusHigh=Arrhenius(A=(5.2e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={Molecule(smiles="C"): 2, Molecule(smiles="O=C=O"): 2, Molecule(smiles="CC"): 3, Molecule(smiles="O"): 6, Molecule(smiles="[H][H]"): 2, Molecule(smiles="N#N"): 1, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[Ar]"): 0.7})

H298 (kcal/mol) = -101.11
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = -91.65

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H6(74); C2H5(66), C2H6(74); H(32)+C2H5(66)(+M)=C2H6(74)(+M) 5.200e+17 -0.990 1.580 CO2(21)/2.00/ CH4(19)/2.00/ C2H6(74)/3.00/ H2(17)/2.00/ CO(23)/1.50/ AR(52)/0.70/ LOW/ 1.990e+41 -7.080 6.685 / TROE/ 8.422e-01 125 2.22e+03 6.88e+03 /

284.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.58
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -79.88

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), CH2O(43); O(30), CH3(55); O(30)+C2H5(66)=CH2O(43)+CH3(55) 4.200000e+13 0.000 0.000

285.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -76.05
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -73.91

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), CH3CHO(75); O(30), H(32); O(30)+C2H5(66)=H(32)+CH3CHO(75) 5.300000e+13 0.000 0.000

286.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -67.29
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -66.88

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H4(59); O(30), OH(33); O(30)+C2H5(66)=OH(33)+C2H4(59) 3.100000e+13 0.000 0.000

287.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.1	+7.1	+6.8	+6.6
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+6.8	+6.7	+6.6

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+19,'cm^3/(mol*s)'), n=-1.96, Ea=(273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+19,'cm^3/(mol*s)'), n=-1.9533, Ea=(239,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+19,'cm^3/(mol*s)'), n=-2.1007, Ea=(625,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+22,'cm^3/(mol*s)'), n=-2.9892, Ea=(3863,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+24,'cm^3/(mol*s)'), n=-3.3287, Ea=(7749,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+18,'cm^3/(mol*s)'), n=-1.5805, Ea=(7999,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -83.25
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -81.54

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H4(59); OH(33), H2O(3); OH(33)+C2H5(66)=H2O(3)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.300e+19 -1.960 0.273 / PLOG/ 0.010000 1.200e+19 -1.953 0.239 / PLOG/ 0.100000 4.100e+19 -2.101 0.625 / PLOG/ 1.000000 7.900e+22 -2.989 3.863 / PLOG/ 10.000000 2.800e+24 -3.329 7.749 / PLOG/ 100.000000 4.700e+18 -1.581 7.999 /

288.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+7.4	+7.5	+7.4
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+7.2	+7.4	+7.4

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.2e+17,'cm^3/(mol*s)'), n=-1.2994, Ea=(2505,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+18,'cm^3/(mol*s)'), n=-1.3206, Ea=(2569,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+18,'cm^3/(mol*s)'), n=-1.5182, Ea=(3185,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+21,'cm^3/(mol*s)'), n=-2.3515, Ea=(6023,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+25,'cm^3/(mol*s)'), n=-3.2495, Ea=(10576,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+22,'cm^3/(mol*s)'), n=-2.4427, Ea=(12647,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -6.41
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -6.86

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), CH2OH(61); OH(33), CH3(55); OH(33)+C2H5(66)=CH3(55)+CH2OH(61) 1.000e+00 0.000 0.000 PLOG/ 0.001000 9.200e+17 -1.299 2.505 / PLOG/ 0.010000 1.100e+18 -1.321 2.569 / PLOG/ 0.100000 5.700e+18 -1.518 3.185 / PLOG/ 1.000000 6.500e+21 -2.352 6.023 / PLOG/ 10.000000 1.900e+25 -3.249 10.576 / PLOG/ 100.000000 6.500e+22 -2.443 12.647 /

289.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.59
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -24.17

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H5O(76); HO2(53), OH(33); HO2(53)+C2H5(66)=OH(33)+C2H5O(76) 3.100000e+13 0.000 0.000

290.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+5.2	+4.1	+3.2
log₁₀(k(10 bar)/[mole,m,s])	+6.6	+5.8	+5.0	+4.3

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+42,'cm^3/(mol*s)'), n=-11.12, Ea=(5137,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+43,'cm^3/(mol*s)'), n=-11.3, Ea=(5485,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-11.36, Ea=(5850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+44,'cm^3/(mol*s)'), n=-11.32, Ea=(6198,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+45,'cm^3/(mol*s)'), n=-11.33, Ea=(6761,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+45,'cm^3/(mol*s)'), n=-11.15, Ea=(7163,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+44,'cm^3/(mol*s)'), n=-10.83, Ea=(7564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+43,'cm^3/(mol*s)'), n=-10.37, Ea=(7810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(8124,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+40,'cm^3/(mol*s)'), n=-8.95, Ea=(7857,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+37,'cm^3/(mol*s)'), n=-7.95, Ea=(7525,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+34,'cm^3/(mol*s)'), n=-6.88, Ea=(6913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+30,'cm^3/(mol*s)'), n=-5.56, Ea=(5909,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -35.72
S298 (cal/mol*K) = -34.37
G298 (kcal/mol) = -25.48

! Library reaction: NOx2018 ! Flux pairs: O2(2), C2H5O2(77); C2H5(66), C2H5O2(77); O2(2)+C2H5(66)=C2H5O2(77) 1.000e+00 0.000 0.000 PLOG/ 0.000100 1.300e+42 -11.120 5.137 / PLOG/ 0.000300 2.000e+43 -11.300 5.485 / PLOG/ 0.001000 1.200e+44 -11.360 5.850 / PLOG/ 0.003000 3.200e+44 -11.320 6.198 / PLOG/ 0.010000 1.300e+45 -11.330 6.761 / PLOG/ 0.030000 1.200e+45 -11.150 7.163 / PLOG/ 0.100000 4.300e+44 -10.830 7.564 / PLOG/ 0.300000 4.900e+43 -10.370 7.810 / PLOG/ 1.000000 4.000e+42 -9.860 8.124 / PLOG/ 3.000000 1.200e+40 -8.950 7.857 / PLOG/ 10.000000 2.200e+37 -7.950 7.525 / PLOG/ 30.000000 1.600e+34 -6.880 6.913 / PLOG/ 100.000000 1.600e+30 -5.560 5.909 /

291.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.3	+4.7	+4.8	+5.0
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+4.6	+4.9	+5.0

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(9.1,'cm^3/(mol*s)'), n=2.87, Ea=(-5099,'cal/mol'), T0=(1,'K')), Arrhenius(A=(12,'cm^3/(mol*s)'), n=2.84, Ea=(-5029,'cal/mol'), T0=(1,'K')), Arrhenius(A=(28,'cm^3/(mol*s)'), n=2.73, Ea=(-4780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(110,'cm^3/(mol*s)'), n=2.56, Ea=(-4380,'cal/mol'), T0=(1,'K')), Arrhenius(A=(960,'cm^3/(mol*s)'), n=2.3, Ea=(-3735,'cal/mol'), T0=(1,'K')), Arrhenius(A=(13000,'cm^3/(mol*s)'), n=1.98, Ea=(-2933,'cal/mol'), T0=(1,'K')), Arrhenius(A=(490000,'cm^3/(mol*s)'), n=1.54, Ea=(-1790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.07, Ea=(-497.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+09,'cm^3/(mol*s)'), n=0.51, Ea=(1157,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0.04, Ea=(2789,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+12,'cm^3/(mol*s)'), n=-0.31, Ea=(4501,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=-0.33, Ea=(5728,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0.14, Ea=(6373,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -13.74
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -13.38

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H4(59); O2(2), HO2(53); O2(2)+C2H5(66)=HO2(53)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.000100 9.100e+00 2.870 -5.099 / PLOG/ 0.000300 1.200e+01 2.840 -5.029 / PLOG/ 0.001000 2.800e+01 2.730 -4.780 / PLOG/ 0.003000 1.100e+02 2.560 -4.380 / PLOG/ 0.010000 9.600e+02 2.300 -3.735 / PLOG/ 0.030000 1.300e+04 1.980 -2.933 / PLOG/ 0.100000 4.900e+05 1.540 -1.790 / PLOG/ 0.300000 2.400e+07 1.070 -0.498 / PLOG/ 1.000000 2.500e+09 0.510 1.157 / PLOG/ 3.000000 1.400e+11 0.040 2.789 / PLOG/ 10.000000 3.100e+12 -0.310 4.501 / PLOG/ 30.000000 5.300e+12 -0.330 5.728 / PLOG/ 100.000000 1.900e+11 0.140 6.373 /

292.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.8	+1.2	+0.6	+0.0
log₁₀(k(10 bar)/[mole,m,s])	+1.6	+1.9	+1.6	+1.3

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(3.2e+21,'cm^3/(mol*s)'), n=-5.53, Ea=(-83.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+23,'cm^3/(mol*s)'), n=-6.12, Ea=(586.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+25,'cm^3/(mol*s)'), n=-6.6, Ea=(1279,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+24,'cm^3/(mol*s)'), n=-6.19, Ea=(1229,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+25,'cm^3/(mol*s)'), n=-6.49, Ea=(2026,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+25,'cm^3/(mol*s)'), n=-6.26, Ea=(2449,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+26,'cm^3/(mol*s)'), n=-6.47, Ea=(3598,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+26,'cm^3/(mol*s)'), n=-6.29, Ea=(4518,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+26,'cm^3/(mol*s)'), n=-6.03, Ea=(5715,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-5.58, Ea=(6793,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.6e+23,'cm^3/(mol*s)'), n=-4.74, Ea=(7756,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.7e+20,'cm^3/(mol*s)'), n=-3.63, Ea=(8319,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+15,'cm^3/(mol*s)'), n=-1.72, Ea=(8034,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -17.02
S298 (cal/mol*K) = -35.97
G298 (kcal/mol) = -6.30

! Library reaction: NOx2018 ! Flux pairs: O2(2), C2H5O2(78); C2H5(66), C2H5O2(78); O2(2)+C2H5(66)=C2H5O2(78) 1.000e+00 0.000 0.000 PLOG/ 0.000100 3.200e+21 -5.530 -0.084 / PLOG/ 0.000300 4.600e+23 -6.120 0.586 / PLOG/ 0.001000 2.900e+25 -6.600 1.279 / PLOG/ 0.003000 2.900e+24 -6.190 1.229 / PLOG/ 0.010000 5.900e+25 -6.490 2.026 / PLOG/ 0.030000 2.900e+25 -6.260 2.449 / PLOG/ 0.100000 4.600e+26 -6.470 3.598 / PLOG/ 0.300000 4.700e+26 -6.290 4.518 / PLOG/ 1.000000 3.600e+26 -6.030 5.715 / PLOG/ 3.000000 6.300e+25 -5.580 6.793 / PLOG/ 10.000000 6.600e+23 -4.740 7.756 / PLOG/ 30.000000 7.700e+20 -3.630 8.319 / PLOG/ 100.000000 1.900e+15 -1.720 8.034 /

293.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.2	+3.0	+3.3	+3.5
log₁₀(k(10 bar)/[mole,m,s])	+1.5	+2.9	+3.3	+3.5

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(1.4e-05,'cm^3/(mol*s)'), n=4.2, Ea=(-5618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e-05,'cm^3/(mol*s)'), n=4.16, Ea=(-5537,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e-05,'cm^3/(mol*s)'), n=4.04, Ea=(-5260,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00023,'cm^3/(mol*s)'), n=3.85, Ea=(-4825,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=3.55, Ea=(-4121,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=3.18, Ea=(-3238,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1,'cm^3/(mol*s)'), n=2.65, Ea=(-1928,'cal/mol'), T0=(1,'K')), Arrhenius(A=(610,'cm^3/(mol*s)'), n=2.04, Ea=(-370.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(490000,'cm^3/(mol*s)'), n=1.22, Ea=(1802,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+08,'cm^3/(mol*s)'), n=0.39, Ea=(4218,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.8e+11,'cm^3/(mol*s)'), n=-0.49, Ea=(7190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=-1.09, Ea=(9936,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+14,'cm^3/(mol*s)'), n=-1.22, Ea=(12500,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -30.73

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), cC2H4O(79); O2(2), OH(33); O2(2)+C2H5(66)=OH(33)+cC2H4O(79) 1.000e+00 0.000 0.000 PLOG/ 0.000100 1.400e-05 4.200 -5.618 / PLOG/ 0.000300 1.900e-05 4.160 -5.537 / PLOG/ 0.001000 5.000e-05 4.040 -5.260 / PLOG/ 0.003000 2.300e-04 3.850 -4.825 / PLOG/ 0.010000 2.600e-03 3.550 -4.121 / PLOG/ 0.030000 5.200e-02 3.180 -3.238 / PLOG/ 0.100000 4.100e+00 2.650 -1.928 / PLOG/ 0.300000 6.100e+02 2.040 -0.371 / PLOG/ 1.000000 4.900e+05 1.220 1.802 / PLOG/ 3.000000 5.000e+08 0.390 4.218 / PLOG/ 10.000000 8.800e+11 -0.490 7.190 / PLOG/ 30.000000 1.700e+14 -1.090 9.936 / PLOG/ 100.000000 9.700e+14 -1.220 12.500 /

294.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+1.9	+3.8	+4.9

Arrhenius(A=(2.3,'cm^3/(mol*s)'), n=3.74, Ea=(16933,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 12.69
S298 (cal/mol*K) = 4.36
G298 (kcal/mol) = 11.39

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); HCO(45), CH2O(43); HCO(45)+C2H6(74)=CH2O(43)+C2H5(66) 2.300000e+00 3.740 16.933

295.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -85.34
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = -82.55

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H6(74); HCO(45), CO(23); HCO(45)+C2H5(66)=CO(23)+C2H6(74) 4.300000e+13 0.000 0.000

296.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+7.4	+7.5	+7.4
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+7.2	+7.4	+7.4

H298 (kcal/mol) = -0.68
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = 0.23

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), CH2CHO(80); HCO(45), CH3(55); HCO(45)+C2H5(66)=CH3(55)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.001000 9.200e+17 -1.299 2.505 / PLOG/ 0.010000 1.100e+18 -1.321 2.569 / PLOG/ 0.100000 5.700e+18 -1.518 3.185 / PLOG/ 1.000000 6.500e+21 -2.352 6.023 / PLOG/ 10.000000 1.900e+25 -3.249 10.576 / PLOG/ 100.000000 6.500e+22 -2.443 12.647 /

297.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -69.55
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -66.91

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H4(59); CH3(55), CH4(19); CH3(55)+C2H5(66)=CH4(19)+C2H4(59) 9.000000e+11 0.000 0.000

298.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.0	+6.9	+6.9

Arrhenius(A=(5.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1410,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.07
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -28.86

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H5O(76); CH3OO(64), CH3O(62); CH3OO(64)+C2H5(66)=CH3O(62)+C2H5O(76) 5.100000e+12 0.000 -1.410

299.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.2	+6.2

Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -65.60
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -62.26

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H6(74); C2H5(66), C2H4(59); C2H5(66)+C2H5(66)=C2H4(59)+C2H6(74) 1.500000e+12 0.000 0.000

300.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.1	+8.0	+8.0	+7.9
log₁₀(k(10 bar)/[mole,m,s])	+8.1	+8.2	+8.2	+8.1

Troe(arrheniusHigh=Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0.2, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+24,'cm^6/(mol^2*s)'), n=-1.3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -110.86
S298 (cal/mol*K) = -30.95
G298 (kcal/mol) = -101.64

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H4(59); C2H3(67), C2H4(59); H(32)+C2H3(67)(+M)=C2H4(59)(+M) 3.900e+13 0.200 0.000 LOW/ 2.100e+24 -1.300 0.000 / TROE/ 5.000e-01 1e-30 1e+30 1e+30 /

301.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.8	-5.5	+0.5	+3.2
log₁₀(k(10 bar)/[mole,m,s])	-24.7	-5.3	+1.0	+3.8

Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(88800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7e+50,'cm^3/(mol*s)'), n=-9.31, Ea=(99900,'cal/mol'), T0=(1,'K')), alpha=0.735, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={Molecule(smiles="O"): 6, Molecule(smiles="[Ar]"): 0.7})

H298 (kcal/mol) = 86.17
S298 (cal/mol*K) = 32.05
G298 (kcal/mol) = 76.62

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), H2(17); C2H4(59), H2CC(81); C2H4(59)(+M)=H2(17)+H2CC(81)(+M) 8.000e+12 0.440 88.800 AR(52)/0.70/ LOW/ 7.000e+50 -9.310 99.900 / TROE/ 7.350e-01 180 1.04e+03 5.42e+03 /

302.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+4.8	+6.2	+7.1

Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.62, Ea=(11266,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.66
S298 (cal/mol*K) = 7.34
G298 (kcal/mol) = 4.47

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), C2H3(67); H(32), H2(17); H(32)+C2H4(59)=H2(17)+C2H3(67) 2.400000e+02 3.620 11.266

303.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.0	+5.9	+5.8

Arrhenius(A=(5.9e+17,'cm^3/(mol*s)'), n=-1.717, Ea=(2891,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.67
S298 (cal/mol*K) = 7.87
G298 (kcal/mol) = -29.01

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), HCO(45); O(30), CH3(55); O(30)+C2H4(59)=HCO(45)+CH3(55) 5.900000e+17 -1.717 2.891

304.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+4.0	+4.9	+5.2

Arrhenius(A=(3.5e+27,'cm^3/(mol*s)'), n=-4.19, Ea=(22819,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.89
S298 (cal/mol*K) = 30.28
G298 (kcal/mol) = -19.92

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CO(23); O(30), H(32); O(30), CH3(55); O(30)+C2H4(59)=H(32)+CO(23)+CH3(55) 3.500000e+27 -4.190 22.819

305.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.1	+5.1	+5.1

Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=-0.4843, Ea=(1957,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.20
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -22.35

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CH3CO(82); O(30), H(32); O(30)+C2H4(59)=H(32)+CH3CO(82) 8.700000e+12 -0.484 1.957

306.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.4	+6.7	+6.9

Arrhenius(A=(9.2e+09,'cm^3/(mol*s)'), n=0.9475, Ea=(1723,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.69
S298 (cal/mol*K) = -1.55
G298 (kcal/mol) = -16.23

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CH2CHO(80); O(30), H(32); O(30)+C2H4(59)=H(32)+CH2CHO(80) 9.200000e+09 0.948 1.723

307.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.1	+6.7	+7.0

Arrhenius(A=(5.8e+06,'cm^3/(mol*s)'), n=1.991, Ea=(2858,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.58
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = -6.98

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CH2O(43); O(30), CH2(56); O(30)+C2H4(59)=CH2(56)+CH2O(43) 5.800000e+06 1.991 2.858

308.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+4.9	+4.8	+4.7

Arrhenius(A=(1.1e+17,'cm^3/(mol*s)'), n=-1.831, Ea=(3177,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.45
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -83.60

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CH2CO(65); O(30), H2(17); O(30)+C2H4(59)=H2(17)+CH2CO(65) 1.100000e+17 -1.831 3.177

309.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.9	+6.6	+7.1

Arrhenius(A=(0.13,'cm^3/(mol*s)'), n=4.2, Ea=(-860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 4.66
G298 (kcal/mol) = -9.29

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), C2H3(67); OH(33), H2O(3); OH(33)+C2H4(59)=H2O(3)+C2H3(67) 1.300000e-01 4.200 -0.860

310.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.9	+3.8	+4.3	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+2.3	+3.7	+4.3	+4.6

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.4,'cm^3/(mol*s)'), n=2.92, Ea=(-1733,'cal/mol'), T0=(1,'K')), Arrhenius(A=(32,'cm^3/(mol*s)'), n=2.71, Ea=(-1172,'cal/mol'), T0=(1,'K')), Arrhenius(A=(560,'cm^3/(mol*s)'), n=2.36, Ea=(-181,'cal/mol'), T0=(1,'K')), Arrhenius(A=(180000,'cm^3/(mol*s)'), n=1.68, Ea=(2061,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+09,'cm^3/(mol*s)'), n=0.56, Ea=(6007,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(11455,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -12.28
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -13.00

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CH2O(43); OH(33), CH3(55); OH(33)+C2H4(59)=CH2O(43)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.400e+00 2.920 -1.733 / PLOG/ 0.025000 3.200e+01 2.710 -1.172 / PLOG/ 0.100000 5.600e+02 2.360 -0.181 / PLOG/ 1.000000 1.800e+05 1.680 2.061 / PLOG/ 10.000000 2.400e+09 0.560 6.007 / PLOG/ 100.000000 2.800e+13 -0.500 11.455 /

311.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.2	+3.7	+4.5	+5.1
log₁₀(k(10 bar)/[mole,m,s])	+1.1	+3.7	+4.6	+5.1

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.4e-07,'cm^3/(mol*s)'), n=5.3, Ea=(-2051,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e-05,'cm^3/(mol*s)'), n=4.57, Ea=(-618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.4,'cm^3/(mol*s)'), n=3.54, Ea=(1882,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.024,'cm^3/(mol*s)'), n=3.91, Ea=(1723,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.3e+08,'cm^3/(mol*s)'), n=1.01, Ea=(10507,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+09,'cm^3/(mol*s)'), n=0.81, Ea=(13867,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -8.75
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -7.03

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), CH3CHO(75); OH(33), H(32); OH(33)+C2H4(59)=H(32)+CH3CHO(75) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.400e-07 5.300 -2.051 / PLOG/ 0.025000 8.700e-05 4.570 -0.618 / PLOG/ 0.100000 4.000e-01 3.540 1.882 / PLOG/ 1.000000 2.400e-02 3.910 1.723 / PLOG/ 10.000000 8.300e+08 1.010 10.507 / PLOG/ 100.000000 6.800e+09 0.810 13.867 /

312.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.1	+4.9	+5.7	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+2.7	+4.9	+5.7	+6.1

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.6, Ea=(4121,'cal/mol'), T0=(1,'K')), Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(4129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15000,'cm^3/(mol*s)'), n=2.56, Ea=(4238,'cal/mol'), T0=(1,'K')), Arrhenius(A=(320000,'cm^3/(mol*s)'), n=2.19, Ea=(5256,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+08,'cm^3/(mol*s)'), n=1.43, Ea=(7829,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+10,'cm^3/(mol*s)'), n=0.75, Ea=(11491,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 1.17
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = 2.16

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), C2H4O(83); OH(33), H(32); OH(33)+C2H4(59)=H(32)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.000e+04 2.600 4.121 / PLOG/ 0.025000 1.100e+04 2.600 4.129 / PLOG/ 0.100000 1.500e+04 2.560 4.238 / PLOG/ 1.000000 3.200e+05 2.190 5.256 / PLOG/ 10.000000 1.900e+08 1.430 7.829 / PLOG/ 100.000000 8.600e+10 0.750 11.491 /

313.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+5.6	+4.8	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+6.2	+5.6	+5.0

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+47,'cm^3/(mol*s)'), n=-11.64, Ea=(11099,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+37,'cm^3/(mol*s)'), n=-9.76, Ea=(1995,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+37,'cm^3/(mol*s)'), n=-9.65, Ea=(2363,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+37,'cm^3/(mol*s)'), n=-8.14, Ea=(8043,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+37,'cm^3/(mol*s)'), n=-7.77, Ea=(10736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+37,'cm^3/(mol*s)'), n=-7.44, Ea=(14269,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+47,'cm^3/(mol*s)'), n=-11.64, Ea=(11099,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+37,'cm^3/(mol*s)'), n=-8.68, Ea=(5355,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+35,'cm^3/(mol*s)'), n=-7.79, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+31,'cm^3/(mol*s)'), n=-6.91, Ea=(2855,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+26,'cm^3/(mol*s)'), n=-4.87, Ea=(2297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+19,'cm^3/(mol*s)'), n=-2.41, Ea=(1011,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -27.31
S298 (cal/mol*K) = -25.16
G298 (kcal/mol) = -19.81

! Library reaction: NOx2018 OH(33)+C2H4(59)=C2H5O(84) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.400e+47 -11.640 11.099 / PLOG/ 0.025000 6.000e+37 -9.760 1.995 / PLOG/ 0.100000 6.000e+37 -9.650 2.363 / PLOG/ 1.000000 6.000e+37 -8.140 8.043 / PLOG/ 10.000000 6.000e+37 -7.770 10.736 / PLOG/ 100.000000 6.000e+37 -7.440 14.269 / DUPLICATE ! Library reaction: NOx2018 OH(33)+C2H4(59)=C2H5O(84) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.400e+47 -11.640 11.099 / PLOG/ 0.025000 5.000e+37 -8.680 5.355 / PLOG/ 0.100000 2.600e+35 -7.790 5.017 / PLOG/ 1.000000 7.300e+31 -6.910 2.855 / PLOG/ 10.000000 3.000e+26 -4.870 2.297 / PLOG/ 100.000000 2.800e+19 -2.410 1.011 / DUPLICATE

314.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.2	+0.8	+1.0	+0.8
log₁₀(k(10 bar)/[mole,m,s])	-0.7	+1.8	+2.2	+2.3

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(3.1e+20,'cm^3/(mol*s)'), n=-5.24, Ea=(11030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+20,'cm^3/(mol*s)'), n=-5.14, Ea=(11430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+21,'cm^3/(mol*s)'), n=-5.24, Ea=(12190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+23,'cm^3/(mol*s)'), n=-5.53, Ea=(12990,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.7e+25,'cm^3/(mol*s)'), n=-6.13, Ea=(14140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+27,'cm^3/(mol*s)'), n=-6.37, Ea=(14980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e+28,'cm^3/(mol*s)'), n=-6.6, Ea=(16010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+29,'cm^3/(mol*s)'), n=-6.55, Ea=(16800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+29,'cm^3/(mol*s)'), n=-6.27, Ea=(17530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+28,'cm^3/(mol*s)'), n=-5.71, Ea=(17940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(18070,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+23,'cm^3/(mol*s)'), n=-3.77, Ea=(17820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+18,'cm^3/(mol*s)'), n=-2.17, Ea=(16840,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -3.28
S298 (cal/mol*K) = -34.76
G298 (kcal/mol) = 7.08

! Library reaction: NOx2018 ! Flux pairs: HO2(53), C2H5O2(78); C2H4(59), C2H5O2(78); HO2(53)+C2H4(59)=C2H5O2(78) 1.000e+00 0.000 0.000 PLOG/ 0.000100 3.100e+20 -5.240 11.030 / PLOG/ 0.000300 2.700e+20 -5.140 11.430 / PLOG/ 0.001000 2.600e+21 -5.240 12.190 / PLOG/ 0.003000 1.200e+23 -5.530 12.990 / PLOG/ 0.010000 6.700e+25 -6.130 14.140 / PLOG/ 0.030000 2.200e+27 -6.370 14.980 / PLOG/ 0.100000 8.700e+28 -6.600 16.010 / PLOG/ 0.300000 3.400e+29 -6.550 16.800 / PLOG/ 1.000000 2.700e+29 -6.270 17.530 / PLOG/ 3.000000 2.200e+28 -5.710 17.940 / PLOG/ 10.000000 1.500e+26 -4.820 18.070 / PLOG/ 30.000000 2.100e+23 -3.770 17.820 / PLOG/ 100.000000 4.400e+18 -2.170 16.840 /

315.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.9	+2.6	+3.9	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-1.3	+2.6	+4.0	+4.6

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.42, Ea=(12050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.41, Ea=(12060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.41, Ea=(12070,'cal/mol'), T0=(1,'K')), Arrhenius(A=(12000,'cm^3/(mol*s)'), n=2.41, Ea=(12080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(13000,'cm^3/(mol*s)'), n=2.39, Ea=(12120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.34, Ea=(12230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2.2, Ea=(12530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(420000,'cm^3/(mol*s)'), n=1.96, Ea=(13090,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+07,'cm^3/(mol*s)'), n=1.54, Ea=(14120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+08,'cm^3/(mol*s)'), n=1.02, Ea=(15470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0.45, Ea=(17220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0.11, Ea=(18750,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+12,'cm^3/(mol*s)'), n=0.16, Ea=(19980,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -18.84
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -17.35

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), cC2H4O(79); HO2(53), OH(33); HO2(53)+C2H4(59)=OH(33)+cC2H4O(79) 1.000e+00 0.000 0.000 PLOG/ 0.000100 1.000e+04 2.420 12.050 / PLOG/ 0.000300 1.100e+04 2.410 12.060 / PLOG/ 0.001000 1.100e+04 2.410 12.070 / PLOG/ 0.003000 1.200e+04 2.410 12.080 / PLOG/ 0.010000 1.300e+04 2.390 12.120 / PLOG/ 0.030000 2.000e+04 2.340 12.230 / PLOG/ 0.100000 6.000e+04 2.200 12.530 / PLOG/ 0.300000 4.200e+05 1.960 13.090 / PLOG/ 1.000000 1.300e+07 1.540 14.120 / PLOG/ 3.000000 9.300e+08 1.020 15.470 / PLOG/ 10.000000 1.100e+11 0.450 17.220 / PLOG/ 30.000000 2.100e+12 0.110 18.750 / PLOG/ 100.000000 2.200e+12 0.160 19.980 /

316.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-18.4	-5.3	-0.9	+1.3

Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 61.61
S298 (cal/mol*K) = 9.19
G298 (kcal/mol) = 58.87

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), C2H3(67); O2(2), HO2(53); O2(2)+C2H4(59)=HO2(53)+C2H3(67) 7.100000e+13 0.000 60.010

317.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.5	+2.5	+4.2	+5.1

MultiArrhenius(arrhenius=[Arrhenius(A=(980,'cm^3/(mol*s)'), n=2.947, Ea=(15148,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e-05,'cm^3/(mol*s)'), n=4.417, Ea=(8836,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 5.34

! Library reaction: NOx2018 CH3(55)+C2H4(59)=CH4(19)+C2H3(67) 9.800000e+02 2.947 15.148 DUPLICATE ! Library reaction: NOx2018 CH3(55)+C2H4(59)=CH4(19)+C2H3(67) 8.100000e-05 4.417 8.836 DUPLICATE

318.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+7.1	+7.3	+7.3
log₁₀(k(10 bar)/[mole,m,s])	+5.3	+6.7	+7.1	+7.3

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.8e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(6787,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+19,'cm^3/(mol*s)'), n=-1.8, Ea=(4310,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+24,'cm^3/(mol*s)'), n=-3.19, Ea=(9759,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+24,'cm^3/(mol*s)'), n=-3.08, Ea=(13894,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.4e+29,'cm^3/(mol*s)'), n=-4.28, Ea=(23849,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.3e+12,'cm^3/(mol*s)'), n=0.19, Ea=(-110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+11,'cm^3/(mol*s)'), n=0.54, Ea=(48,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+09,'cm^3/(mol*s)'), n=1.02, Ea=(600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.33, Ea=(1228,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+10,'cm^3/(mol*s)'), n=0.55, Ea=(5507,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -8.63
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = -10.07

! Library reaction: NOx2018 CH2(S)(57)+C2H4(59)=CH3(55)+C2H3(67) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.800e+19 -1.950 6.787 / PLOG/ 0.100000 1.700e+19 -1.800 4.310 / PLOG/ 1.000000 4.200e+24 -3.190 9.759 / PLOG/ 10.000000 7.900e+24 -3.080 13.894 / PLOG/ 100.000000 7.400e+29 -4.280 23.849 / DUPLICATE ! Library reaction: NOx2018 CH2(S)(57)+C2H4(59)=CH3(55)+C2H3(67) 1.000e+00 0.000 0.000 PLOG/ 0.010000 4.300e+12 0.190 -0.110 / PLOG/ 0.100000 2.300e+11 0.540 0.048 / PLOG/ 1.000000 4.900e+09 1.020 0.600 / PLOG/ 10.000000 1.500e+08 1.330 1.228 / PLOG/ 100.000000 8.100e+10 0.550 5.507 / DUPLICATE

319.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+5.6	+5.1	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.3	+6.0	+5.5

Troe(arrheniusHigh=Arrhenius(A=(1.7e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.3e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.7878, T3=(-10212,'K'), T1=(1e-30,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 2, Molecule(smiles="[H][H]"): 2, Molecule(smiles="O=C=O"): 3, Molecule(smiles="O"): 5})

H298 (kcal/mol) = -35.60
S298 (cal/mol*K) = -19.37
G298 (kcal/mol) = -29.83

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H3(67); C2H2(68), C2H3(67); H(32)+C2H2(68)(+M)=C2H3(67)(+M) 1.700e+10 1.266 2.709 CO(23)/2.00/ H2(17)/2.00/ CO2(21)/3.00/ LOW/ 6.300e+31 -4.664 3.780 / TROE/ 7.878e-01 -1.02e+04 1e-30 /

320.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.60
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -67.34

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H2(68); H(32), H2(17); H(32)+C2H3(67)=H2(17)+C2H2(68) 4.500000e+13 0.000 0.000

321.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -90.11
S298 (cal/mol*K) = -6.84
G298 (kcal/mol) = -88.07

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), CH2CO(65); O(30), H(32); O(30)+C2H3(67)=H(32)+CH2CO(65) 3.000000e+13 0.000 0.000

322.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.16
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -81.10

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H2(68); OH(33), H2O(3); OH(33)+C2H3(67)=H2O(3)+C2H2(68) 2.000000e+13 0.000 0.000

323.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.97
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -60.56

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), CH2CHO(80); HO2(53), OH(33); HO2(53)+C2H3(67)=OH(33)+CH2CHO(80) 3.000000e+13 0.000 0.000

324.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+4.5	+3.6	+3.0
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+5.9	+5.1	+4.5

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.6e+24,'cm^3/(mol*s)'), n=-5.45, Ea=(9662,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+56,'cm^3/(mol*s)'), n=-15.01, Ea=(19160,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+64,'cm^3/(mol*s)'), n=-16.97, Ea=(21290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+61,'cm^3/(mol*s)'), n=-15.79, Ea=(20150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+53,'cm^3/(mol*s)'), n=-13.11, Ea=(17300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+48,'cm^3/(mol*s)'), n=-11.21, Ea=(16000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+43,'cm^3/(mol*s)'), n=-9.38, Ea=(14810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+39,'cm^3/(mol*s)'), n=-8.04, Ea=(14360,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.8e-09,'cm^3/(mol*s)'), n=4.15, Ea=(-4707,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+22,'cm^3/(mol*s)'), n=-4.52, Ea=(2839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+26,'cm^3/(mol*s)'), n=-5.43, Ea=(2725,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e+28,'cm^3/(mol*s)'), n=-5.89, Ea=(3154,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+29,'cm^3/(mol*s)'), n=-5.8, Ea=(3520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+28,'cm^3/(mol*s)'), n=-5.37, Ea=(3636,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+27,'cm^3/(mol*s)'), n=-4.95, Ea=(3610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+27,'cm^3/(mol*s)'), n=-4.72, Ea=(3680,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -45.38
S298 (cal/mol*K) = -35.54
G298 (kcal/mol) = -34.79

! Library reaction: NOx2018 O2(2)+C2H3(67)=C2H3O2(85) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.600e+24 -5.450 9.662 / PLOG/ 0.100000 3.500e+56 -15.010 19.160 / PLOG/ 0.316000 1.300e+64 -16.970 21.290 / PLOG/ 1.000000 3.300e+61 -15.790 20.150 / PLOG/ 3.160000 7.300e+53 -13.110 17.300 / PLOG/ 10.000000 4.200e+48 -11.210 16.000 / PLOG/ 31.600000 2.300e+43 -9.380 14.810 / PLOG/ 100.000000 3.400e+39 -8.040 14.360 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=C2H3O2(85) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.800e-09 4.150 -4.707 / PLOG/ 0.100000 2.400e+22 -4.520 2.839 / PLOG/ 0.316000 2.000e+26 -5.430 2.725 / PLOG/ 1.000000 6.100e+28 -5.890 3.154 / PLOG/ 3.160000 2.100e+29 -5.800 3.520 / PLOG/ 10.000000 3.500e+28 -5.370 3.636 / PLOG/ 31.600000 3.300e+27 -4.950 3.610 / PLOG/ 100.000000 1.000e+27 -4.720 3.680 / DUPLICATE

325.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.5	+4.8	+5.0	+5.0
log₁₀(k(10 bar)/[mole,m,s])	+4.1	+4.8	+5.0	+5.0

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=-0.11, Ea=(2131,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0.55, Ea=(46,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.5e+08,'cm^3/(mol*s)'), n=0.56, Ea=(1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+14,'cm^3/(mol*s)'), n=-1.83, Ea=(5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+20,'cm^3/(mol*s)'), n=-2.84, Ea=(7530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+14,'cm^3/(mol*s)'), n=-2.26, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e+25,'cm^3/(mol*s)'), n=-4.21, Ea=(13050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+30,'cm^3/(mol*s)'), n=-5.35, Ea=(18430,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(9.9e+11,'cm^3/(mol*s)'), n=-0.66, Ea=(-1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e+14,'cm^3/(mol*s)'), n=-1.16, Ea=(4542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=-0.72, Ea=(3479,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=-0.14, Ea=(1995,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0.23, Ea=(1573,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=-0.82, Ea=(4450,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0.05, Ea=(3774,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(5338,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -0.40
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -0.97

! Library reaction: NOx2018 O2(2)+C2H3(67)=OH(33)+CHCHO(86) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.900e+11 -0.110 2.131 / PLOG/ 0.100000 1.100e+09 0.550 0.046 / PLOG/ 0.316000 8.500e+08 0.560 0.001 / PLOG/ 1.000000 2.800e+14 -1.830 0.005 / PLOG/ 3.160000 2.600e+20 -2.840 7.530 / PLOG/ 10.000000 9.200e+14 -2.260 0.000 / PLOG/ 31.600000 6.100e+25 -4.210 13.050 / PLOG/ 100.000000 1.700e+30 -5.350 18.430 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=OH(33)+CHCHO(86) 1.000e+00 0.000 0.000 PLOG/ 0.010000 9.900e+11 -0.660 -0.001 / PLOG/ 0.100000 6.900e+14 -1.160 4.542 / PLOG/ 0.316000 2.800e+13 -0.720 3.479 / PLOG/ 1.000000 5.000e+11 -0.140 1.995 / PLOG/ 3.160000 2.400e+10 0.230 1.573 / PLOG/ 10.000000 1.700e+14 -0.820 4.450 / PLOG/ 31.600000 1.400e+11 0.050 3.774 / PLOG/ 100.000000 3.200e+11 -0.020 5.338 / DUPLICATE

326.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.3	+3.0	+3.8	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+1.1	+2.9	+3.8	+4.3

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(870,'cm^3/(mol*s)'), n=2.41, Ea=(6061,'cal/mol'), T0=(1,'K')), Arrhenius(A=(890,'cm^3/(mol*s)'), n=2.41, Ea=(6078,'cal/mol'), T0=(1,'K')), Arrhenius(A=(940,'cm^3/(mol*s)'), n=2.4, Ea=(6112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'cm^3/(mol*s)'), n=2.39, Ea=(6180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'cm^3/(mol*s)'), n=2.38, Ea=(6179,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.36, Ea=(6074,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+06,'cm^3/(mol*s)'), n=1.42, Ea=(8480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+10,'cm^3/(mol*s)'), n=0.36, Ea=(12010,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=3.12, Ea=(1331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.21,'cm^3/(mol*s)'), n=3.11, Ea=(1383,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.27,'cm^3/(mol*s)'), n=3.08, Ea=(1496,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.53,'cm^3/(mol*s)'), n=3.01, Ea=(1777,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4,'cm^3/(mol*s)'), n=2.9, Ea=(2225,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=2.93, Ea=(2052,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00012,'cm^3/(mol*s)'), n=4.21, Ea=(2043,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=3.97, Ea=(3414,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -73.78
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -73.53

! Library reaction: NOx2018 O2(2)+C2H3(67)=OH(33)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 8.700e+02 2.410 6.061 / PLOG/ 0.100000 8.900e+02 2.410 6.078 / PLOG/ 0.316000 9.400e+02 2.400 6.112 / PLOG/ 1.000000 1.100e+03 2.390 6.180 / PLOG/ 3.160000 1.100e+03 2.380 6.179 / PLOG/ 10.000000 1.400e+03 2.360 6.074 / PLOG/ 31.600000 2.500e+06 1.420 8.480 / PLOG/ 100.000000 1.700e+10 0.360 12.010 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=OH(33)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.800e-01 3.120 1.331 / PLOG/ 0.100000 2.100e-01 3.110 1.383 / PLOG/ 0.316000 2.700e-01 3.080 1.496 / PLOG/ 1.000000 5.300e-01 3.010 1.777 / PLOG/ 3.160000 1.400e+00 2.900 2.225 / PLOG/ 10.000000 4.200e-01 2.930 2.052 / PLOG/ 31.600000 1.200e-04 4.210 2.043 / PLOG/ 100.000000 1.300e-03 3.970 3.414 / DUPLICATE

327.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+6.1	+6.2	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+5.5	+6.0	+6.2	+6.2

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(7.2e+20,'cm^3/(mol*s)'), n=-2.67, Ea=(6742,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+20,'cm^3/(mol*s)'), n=-2.67, Ea=(6713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9e+20,'cm^3/(mol*s)'), n=-2.7, Ea=(6724,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+20,'cm^3/(mol*s)'), n=-2.65, Ea=(6489,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+20,'cm^3/(mol*s)'), n=-2.53, Ea=(6406,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+23,'cm^3/(mol*s)'), n=-3.22, Ea=(8697,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+25,'cm^3/(mol*s)'), n=-3.77, Ea=(11530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+25,'cm^3/(mol*s)'), n=-3.8, Ea=(13910,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.62, Ea=(-278,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+10,'cm^3/(mol*s)'), n=0.62, Ea=(-248,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+10,'cm^3/(mol*s)'), n=0.6, Ea=(-163,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0.58, Ea=(38,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.9e+09,'cm^3/(mol*s)'), n=0.67, Ea=(248,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.7e+09,'cm^3/(mol*s)'), n=0.72, Ea=(778,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+09,'cm^3/(mol*s)'), n=0.92, Ea=(1219,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+07,'cm^3/(mol*s)'), n=1.28, Ea=(1401,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -8.42
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -7.06

! Library reaction: NOx2018 O2(2)+C2H3(67)=O(30)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.010000 7.200e+20 -2.670 6.742 / PLOG/ 0.100000 7.000e+20 -2.670 6.713 / PLOG/ 0.316000 9.000e+20 -2.700 6.724 / PLOG/ 1.000000 6.500e+20 -2.650 6.489 / PLOG/ 3.160000 4.100e+20 -2.530 6.406 / PLOG/ 10.000000 1.600e+23 -3.220 8.697 / PLOG/ 31.600000 2.900e+25 -3.770 11.530 / PLOG/ 100.000000 9.300e+25 -3.800 13.910 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=O(30)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e+10 0.620 -0.278 / PLOG/ 0.100000 1.300e+10 0.620 -0.248 / PLOG/ 0.316000 1.500e+10 0.600 -0.163 / PLOG/ 1.000000 1.800e+10 0.580 0.038 / PLOG/ 3.160000 8.900e+09 0.670 0.248 / PLOG/ 10.000000 6.700e+09 0.720 0.778 / PLOG/ 31.600000 1.400e+09 0.920 1.219 / PLOG/ 100.000000 7.100e+07 1.280 1.401 / DUPLICATE

328.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.5	+4.4	+4.9	+5.2
log₁₀(k(10 bar)/[mole,m,s])	+3.2	+4.4	+4.9	+5.2

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+07,'cm^3/(mol*s)'), n=1.28, Ea=(3322,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+06,'cm^3/(mol*s)'), n=1.33, Ea=(3216,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+07,'cm^3/(mol*s)'), n=1.27, Ea=(3311,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.19, Ea=(3367,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1, Ea=(3695,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0.12, Ea=(5872,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=0.82, Ea=(5617,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+17,'cm^3/(mol*s)'), n=-1.45, Ea=(12230,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(48,'cm^3/(mol*s)'), n=2.75, Ea=(-796,'cal/mol'), T0=(1,'K')), Arrhenius(A=(52,'cm^3/(mol*s)'), n=2.73, Ea=(-768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(56,'cm^3/(mol*s)'), n=2.73, Ea=(-659,'cal/mol'), T0=(1,'K')), Arrhenius(A=(46,'cm^3/(mol*s)'), n=2.76, Ea=(-493,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8,'cm^3/(mol*s)'), n=3.07, Ea=(-601,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5,'cm^3/(mol*s)'), n=3.07, Ea=(86,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=0, Ea=(955,'cal/mol'), T0=(1,'K')), Arrhenius(A=(20,'cm^3/(mol*s)'), n=2.94, Ea=(1847,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -13.65
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = -12.94

! Library reaction: NOx2018 O2(2)+C2H3(67)=HO2(53)+C2H2(68) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.100e+07 1.280 3.322 / PLOG/ 0.100000 7.800e+06 1.330 3.216 / PLOG/ 0.316000 1.200e+07 1.270 3.311 / PLOG/ 1.000000 2.200e+07 1.190 3.367 / PLOG/ 3.160000 1.100e+08 1.000 3.695 / PLOG/ 10.000000 1.300e+11 0.120 5.872 / PLOG/ 31.600000 1.200e+09 0.820 5.617 / PLOG/ 100.000000 1.100e+17 -1.450 12.230 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=HO2(53)+C2H2(68) 1.000e+00 0.000 0.000 PLOG/ 0.010000 4.800e+01 2.750 -0.796 / PLOG/ 0.100000 5.200e+01 2.730 -0.768 / PLOG/ 0.316000 5.600e+01 2.730 -0.659 / PLOG/ 1.000000 4.600e+01 2.760 -0.493 / PLOG/ 3.160000 3.800e+00 3.070 -0.601 / PLOG/ 10.000000 5.500e+00 3.070 0.086 / PLOG/ 31.600000 4.500e+08 0.000 0.955 / PLOG/ 100.000000 2.000e+01 2.940 1.847 / DUPLICATE

329.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+5.4	+5.3	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+5.1	+5.3	+5.3	+5.3

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(4.8e+14,'cm^3/(mol*s)'), n=-1.03, Ea=(912,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=-1.04, Ea=(923,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+14,'cm^3/(mol*s)'), n=-1.07, Ea=(983,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+15,'cm^3/(mol*s)'), n=-1.29, Ea=(1441,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+18,'cm^3/(mol*s)'), n=-2.13, Ea=(3234,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-1.09, Ea=(2393,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+33,'cm^3/(mol*s)'), n=-6.5, Ea=(14910,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+31,'cm^3/(mol*s)'), n=-5.76, Ea=(16250,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(0.00028,'cm^3/(mol*s)'), n=4.04, Ea=(-7019,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.01, Ea=(-6978,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00097,'cm^3/(mol*s)'), n=3.89, Ea=(-6768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.5,'cm^3/(mol*s)'), n=3.15, Ea=(-5496,'cal/mol'), T0=(1,'K')), Arrhenius(A=(130000,'cm^3/(mol*s)'), n=1.67, Ea=(-2931,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+15,'cm^3/(mol*s)'), n=-3.08, Ea=(-4836,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+10,'cm^3/(mol*s)'), n=0.22, Ea=(941,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+08,'cm^3/(mol*s)'), n=0.83, Ea=(858,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -69.62
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = -65.94

! Library reaction: NOx2018 O2(2)+C2H3(67)=H(32)+OCHCHO(87) 1.000e+00 0.000 0.000 PLOG/ 0.010000 4.800e+14 -1.030 0.912 / PLOG/ 0.100000 5.000e+14 -1.040 0.923 / PLOG/ 0.316000 6.400e+14 -1.070 0.983 / PLOG/ 1.000000 3.700e+15 -1.290 1.441 / PLOG/ 3.160000 2.400e+18 -2.130 3.234 / PLOG/ 10.000000 1.300e+15 -1.090 2.393 / PLOG/ 31.600000 3.600e+33 -6.500 14.910 / PLOG/ 100.000000 3.300e+31 -5.760 16.250 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=H(32)+OCHCHO(87) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.800e-04 4.040 -7.019 / PLOG/ 0.100000 3.500e-04 4.010 -6.978 / PLOG/ 0.316000 9.700e-04 3.890 -6.768 / PLOG/ 1.000000 5.000e-01 3.150 -5.496 / PLOG/ 3.160000 1.300e+05 1.670 -2.931 / PLOG/ 10.000000 4.500e+15 -3.080 -4.836 / PLOG/ 31.600000 3.800e+10 0.220 0.941 / PLOG/ 100.000000 2.800e+08 0.830 0.858 / DUPLICATE

330.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.0	+5.8	+5.6	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+5.7	+5.8	+5.6	+5.5

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+15,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+36,'cm^3/(mol*s)'), n=-7.57, Ea=(12490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+35,'cm^3/(mol*s)'), n=-7.32, Ea=(11820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+36,'cm^3/(mol*s)'), n=-7.47, Ea=(12460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+35,'cm^3/(mol*s)'), n=-7.2, Ea=(13430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+20,'cm^3/(mol*s)'), n=-2.57, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+33,'cm^3/(mol*s)'), n=-6.28, Ea=(16000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+15,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+15,'cm^3/(mol*s)'), n=-1.29, Ea=(521,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+15,'cm^3/(mol*s)'), n=-1.31, Ea=(646,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+16,'cm^3/(mol*s)'), n=-1.36, Ea=(1066,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+15,'cm^3/(mol*s)'), n=-1.18, Ea=(1429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+69,'cm^3/(mol*s)'), n=-19.23, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+10,'cm^3/(mol*s)'), n=0.19, Ea=(831,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -87.31
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = -87.18

! Library reaction: NOx2018 O2(2)+C2H3(67)=HCO(45)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.400e+36 -7.600 12.610 / PLOG/ 0.100000 2.600e+15 -1.280 0.513 / PLOG/ 0.316000 2.200e+36 -7.570 12.490 / PLOG/ 1.000000 3.000e+35 -7.320 11.820 / PLOG/ 3.160000 1.600e+36 -7.470 12.460 / PLOG/ 10.000000 5.800e+35 -7.200 13.430 / PLOG/ 31.600000 3.500e+20 -2.570 5.578 / PLOG/ 100.000000 3.000e+33 -6.280 16.000 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=HCO(45)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.400e+36 -7.600 12.610 / PLOG/ 0.100000 2.500e+15 -1.280 0.513 / PLOG/ 0.316000 5.300e+15 -1.290 0.521 / PLOG/ 1.000000 6.800e+15 -1.310 0.646 / PLOG/ 3.160000 1.100e+16 -1.360 1.066 / PLOG/ 10.000000 2.800e+15 -1.180 1.429 / PLOG/ 31.600000 1.100e+69 -19.230 14.760 / PLOG/ 100.000000 4.700e+10 0.190 0.831 / DUPLICATE

331.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+6.2	+6.0	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+6.1	+6.0	+5.8

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(6.5e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+36,'cm^3/(mol*s)'), n=-7.57, Ea=(12490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+35,'cm^3/(mol*s)'), n=-7.32, Ea=(11820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+36,'cm^3/(mol*s)'), n=-7.47, Ea=(12460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+36,'cm^3/(mol*s)'), n=-7.2, Ea=(13430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.3e+20,'cm^3/(mol*s)'), n=-2.57, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+33,'cm^3/(mol*s)'), n=-6.28, Ea=(16000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=-1.28, Ea=(515,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+16,'cm^3/(mol*s)'), n=-1.29, Ea=(521,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.31, Ea=(646,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+16,'cm^3/(mol*s)'), n=-1.36, Ea=(1066,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.6e+15,'cm^3/(mol*s)'), n=-1.18, Ea=(1429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+69,'cm^3/(mol*s)'), n=-19.23, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0.19, Ea=(831,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -71.54
S298 (cal/mol*K) = 21.97
G298 (kcal/mol) = -78.08

! Library reaction: NOx2018 O2(2)+C2H3(67)=H(32)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.500e+36 -7.600 12.640 / PLOG/ 0.100000 6.300e+36 -7.600 12.610 / PLOG/ 0.316000 5.100e+36 -7.570 12.490 / PLOG/ 1.000000 7.100e+35 -7.320 11.820 / PLOG/ 3.160000 3.700e+36 -7.470 12.460 / PLOG/ 10.000000 1.300e+36 -7.200 13.430 / PLOG/ 31.600000 8.300e+20 -2.570 5.578 / PLOG/ 100.000000 7.100e+33 -6.280 16.000 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=H(32)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e+16 -1.280 0.515 / PLOG/ 0.100000 1.200e+16 -1.280 0.513 / PLOG/ 0.316000 1.300e+16 -1.290 0.521 / PLOG/ 1.000000 1.600e+16 -1.310 0.646 / PLOG/ 3.160000 2.400e+16 -1.360 1.066 / PLOG/ 10.000000 6.600e+15 -1.180 1.429 / PLOG/ 31.600000 2.700e+69 -19.230 14.760 / PLOG/ 100.000000 1.100e+11 0.190 0.831 / DUPLICATE

332.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.6	+4.4	+4.2	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+4.3	+4.4	+4.3	+4.1

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=-2.66, Ea=(3201,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+14,'cm^3/(mol*s)'), n=-1.32, Ea=(886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+14,'cm^3/(mol*s)'), n=-1.33, Ea=(901,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=-0.33, Ea=(-748,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+12,'cm^3/(mol*s)'), n=-3, Ea=(-8995,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+24,'cm^3/(mol*s)'), n=-5.63, Ea=(2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+18,'cm^3/(mol*s)'), n=-2.22, Ea=(5178,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+32,'cm^3/(mol*s)'), n=-6.45, Ea=(16810,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=0.18, Ea=(-1717,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=-2.93, Ea=(-9564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+11,'cm^3/(mol*s)'), n=-2.93, Ea=(-10120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+21,'cm^3/(mol*s)'), n=-3.54, Ea=(4772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=-1.62, Ea=(1849,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+16,'cm^3/(mol*s)'), n=-1.96, Ea=(3324,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+72,'cm^3/(mol*s)'), n=-20.69, Ea=(15860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0.31, Ea=(1024,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -92.48
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -91.52

! Library reaction: NOx2018 O2(2)+C2H3(67)=CO(23)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.010000 8.200e+18 -2.660 3.201 / PLOG/ 0.100000 4.100e+14 -1.320 0.886 / PLOG/ 0.316000 4.300e+14 -1.330 0.901 / PLOG/ 1.000000 1.000e+11 -0.330 -0.748 / PLOG/ 3.160000 1.900e+12 -3.000 -8.995 / PLOG/ 10.000000 1.900e+24 -5.630 0.002 / PLOG/ 31.600000 1.100e+18 -2.220 5.178 / PLOG/ 100.000000 5.800e+32 -6.450 16.810 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=CO(23)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.300e+09 0.180 -1.717 / PLOG/ 0.100000 6.000e+11 -2.930 -9.564 / PLOG/ 0.316000 2.900e+11 -2.930 -10.120 / PLOG/ 1.000000 5.800e+21 -3.540 4.772 / PLOG/ 3.160000 5.000e+15 -1.620 1.849 / PLOG/ 10.000000 9.300e+16 -1.960 3.324 / PLOG/ 31.600000 1.000e+72 -20.690 15.860 / PLOG/ 100.000000 1.100e+09 0.310 1.024 / DUPLICATE

333.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.5	+4.3	+4.1	+3.9
log₁₀(k(10 bar)/[mole,m,s])	+4.1	+4.2	+4.1	+3.9

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.4e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(12630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+35,'cm^3/(mol*s)'), n=-7.72, Ea=(12520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+34,'cm^3/(mol*s)'), n=-7.55, Ea=(12140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+31,'cm^3/(mol*s)'), n=-6.7, Ea=(10440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(12830,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+35,'cm^3/(mol*s)'), n=-7.53, Ea=(14050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+18,'cm^3/(mol*s)'), n=-2.44, Ea=(5408,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+32,'cm^3/(mol*s)'), n=-6.32, Ea=(16190,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(406,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(401,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(397,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=-1.14, Ea=(447,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-1.26, Ea=(988,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=-1.11, Ea=(1409,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+70,'cm^3/(mol*s)'), n=-20.11, Ea=(15430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+08,'cm^3/(mol*s)'), n=0.25, Ea=(855,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -129.80
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -127.61

! Library reaction: NOx2018 O2(2)+C2H3(67)=CO2(21)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.400e+35 -7.760 12.630 / PLOG/ 0.100000 1.700e+35 -7.720 12.520 / PLOG/ 0.316000 4.500e+34 -7.550 12.140 / PLOG/ 1.000000 7.300e+31 -6.700 10.440 / PLOG/ 3.160000 3.600e+35 -7.750 12.830 / PLOG/ 10.000000 2.100e+35 -7.530 14.050 / PLOG/ 31.600000 3.800e+18 -2.440 5.408 / PLOG/ 100.000000 1.200e+32 -6.320 16.190 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H3(67)=CO2(21)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.300e+13 -1.160 0.406 / PLOG/ 0.100000 6.200e+13 -1.160 0.401 / PLOG/ 0.316000 6.100e+13 -1.160 0.397 / PLOG/ 1.000000 5.300e+13 -1.140 0.447 / PLOG/ 3.160000 1.500e+14 -1.260 0.988 / PLOG/ 10.000000 5.000e+13 -1.110 1.409 / PLOG/ 31.600000 1.400e+70 -20.110 15.430 / PLOG/ 100.000000 9.200e+08 0.250 0.855 / DUPLICATE

334.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.0	+3.9	+4.2	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+2.6	+3.8	+4.2	+4.3

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.1e+07,'cm^3/(mol*s)'), n=1.09, Ea=(1807,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=0.993, Ea=(1995,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+08,'cm^3/(mol*s)'), n=0.704, Ea=(2596,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+10,'cm^3/(mol*s)'), n=0.209, Ea=(3934,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=-0.726, Ea=(6944,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.866, Ea=(10966,'cal/mol'), T0=(1,'K')), Arrhenius(A=(17,'cm^3/(mol*s)'), n=3.17, Ea=(9400,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(-2.3e+16,'cm^3/(mol*s)'), n=-1.269, Ea=(20617,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-5.2e+16,'cm^3/(mol*s)'), n=-1.366, Ea=(20805,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-1.5e+18,'cm^3/(mol*s)'), n=-1.769, Ea=(22524,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-8.5e+19,'cm^3/(mol*s)'), n=-2.264, Ea=(23862,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-4.4e+23,'cm^3/(mol*s)'), n=-3.278, Ea=(27795,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-4.2e+24,'cm^3/(mol*s)'), n=-3.418, Ea=(31817,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-2.1e+11,'cm^3/(mol*s)'), n=0.618, Ea=(30251,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -21.38

! Library reaction: NOx2018 CH2O(43)+C2H3(67)=HCO(45)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.100e+07 1.090 1.807 / PLOG/ 0.010000 2.500e+07 0.993 1.995 / PLOG/ 0.100000 2.500e+08 0.704 2.596 / PLOG/ 1.000000 1.400e+10 0.209 3.934 / PLOG/ 10.000000 3.500e+13 -0.726 6.944 / PLOG/ 100.000000 3.300e+14 -0.866 10.966 / PLOG/ 1000.000000 1.700e+01 3.170 9.400 / DUPLICATE ! Library reaction: NOx2018 CH2O(43)+C2H3(67)=HCO(45)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 -2.300e+16 -1.269 20.617 / PLOG/ 0.010000 -5.200e+16 -1.366 20.805 / PLOG/ 0.100000 -1.500e+18 -1.769 22.524 / PLOG/ 1.000000 -8.500e+19 -2.264 23.862 / PLOG/ 10.000000 -4.400e+23 -3.278 27.795 / PLOG/ 100.000000 -4.200e+24 -3.418 31.817 / PLOG/ 1000.000000 -2.100e+11 0.618 30.251 / DUPLICATE

335.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.6	+1.9	+3.3	+3.8
log₁₀(k(10 bar)/[mole,m,s])	-3.3	+1.7	+3.2	+3.8

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(2.3e+16,'cm^3/(mol*s)'), n=-1.269, Ea=(20617,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+16,'cm^3/(mol*s)'), n=-1.366, Ea=(20805,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1.769, Ea=(22524,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.5e+19,'cm^3/(mol*s)'), n=-2.264, Ea=(23862,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+23,'cm^3/(mol*s)'), n=-3.278, Ea=(27795,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+24,'cm^3/(mol*s)'), n=-3.418, Ea=(31817,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0.618, Ea=(30251,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -6.67
S298 (cal/mol*K) = 18.86
G298 (kcal/mol) = -12.29

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); CH2O(43), H(32); CH2O(43), CO(23); CH2O(43)+C2H3(67)=H(32)+CO(23)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 2.300e+16 -1.269 20.617 / PLOG/ 0.010000 5.200e+16 -1.366 20.805 / PLOG/ 0.100000 1.500e+18 -1.769 22.524 / PLOG/ 1.000000 8.500e+19 -2.264 23.862 / PLOG/ 10.000000 4.400e+23 -3.278 27.795 / PLOG/ 100.000000 4.200e+24 -3.418 31.817 / PLOG/ 1000.000000 2.100e+11 0.618 30.251 /

336.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -95.09
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -92.55

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); HCO(45), CO(23); HCO(45)+C2H3(67)=CO(23)+C2H4(59) 9.000000e+13 0.000 0.000

337.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.1	+7.0

Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-765,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -69.46
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -66.47

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H2(68); CH3(55), CH4(19); CH3(55)+C2H3(67)=CH4(19)+C2H2(68) 9.000000e+12 0.000 -0.765

338.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -65.42
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -63.88

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H2(68); CH(58), CH2(56); CH(58)+C2H3(67)=CH2(56)+C2H2(68) 5.000000e+13 0.000 0.000

339.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.6	-1.3	+0.9	+2.1

Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=1.51, Ea=(26630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.67
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -3.74

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); CH3OH(60), CH3O(62); CH3OH(60)+C2H3(67)=CH3O(62)+C2H4(59) 1.000000e+06 1.510 26.630

340.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.1	-0.8	+1.6	+3.0

Arrhenius(A=(0.018,'cm^3/(mol*s)'), n=4.02, Ea=(23370,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.37
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -13.55

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); CH3OH(60), CH2OH(61); CH3OH(60)+C2H3(67)=CH2OH(61)+C2H4(59) 1.800000e-02 4.020 23.370

341.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.26
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -71.81

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); C2H3(67), C2H2(68); C2H3(67)+C2H3(67)=C2H2(68)+C2H4(59) 1.500000e+13 0.000 0.000

342.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -94.09

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H2(68); C2H(69), C2H2(68); C2H(69)+C2H3(67)=C2H2(68)+C2H2(68) 3.000000e+13 0.000 0.000

343.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-39.2	-12.8	-4.4	-0.4
log₁₀(k(10 bar)/[mole,m,s])	-38.2	-11.8	-3.4	+0.6

ThirdBody(arrheniusLow=Arrhenius(A=(9.1e+30,'cm^3/(mol*s)'), n=-3.7, Ea=(127138,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 2, Molecule(smiles="[H][H]"): 2, Molecule(smiles="O=C=O"): 3, Molecule(smiles="O"): 5})

H298 (kcal/mol) = 133.17
S298 (cal/mol*K) = 31.04
G298 (kcal/mol) = 123.92

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), H(32); C2H2(68), C2H(69); C2H2(68)+M=H(32)+C2H(69)+M 9.100e+30 -3.700 127.138 H2(17)/2.00/ CO2(21)/3.00/ CO(23)/2.00/

344.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.7	-2.3	+1.0	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-11.7	-1.3	+2.0	+3.6

Troe(arrheniusHigh=Arrhenius(A=(18000,'s^-1'), n=3.51, Ea=(43300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.5e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = 43.91
S298 (cal/mol*K) = 5.34
G298 (kcal/mol) = 42.32

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), H2CC(81); C2H2(68)(+M)=H2CC(81)(+M) 1.800e+04 3.510 43.300 LOW/ 2.500e+15 -0.640 49.700 / TROE/ 5.000e-01 1e-30 1e+30 /

345.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.6	+7.1	+7.4

Arrhenius(A=(410000,'cm^3/(mol*s)'), n=2.39, Ea=(864,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.97
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -26.75

! Library reaction: NOx2018 ! Flux pairs: C2H(69), C2H2(68); H2(17), H(32); H2(17)+C2H(69)=H(32)+C2H2(68) 4.100000e+05 2.390 0.864

346.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.7	+7.2	+7.5

Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.11
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -19.10

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), HCCO(88); O(30), H(32); O(30)+C2H2(68)=H(32)+HCCO(88) 1.400000e+07 2.000 1.900

347.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+6.4	+6.9	+7.2

Arrhenius(A=(6.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = -49.09

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), CO(23); O(30), CH2(56); O(30)+C2H2(68)=CO(23)+CH2(56) 6.100000e+06 2.000 1.900

348.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.0	+4.7	+5.1	+5.2
log₁₀(k(10 bar)/[mole,m,s])	+3.5	+4.6	+5.0	+5.3

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(480000,'cm^3/(mol*s)'), n=1.68, Ea=(-330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.4, Ea=(227,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.7e+07,'cm^3/(mol*s)'), n=1.05, Ea=(1115,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=0.73, Ea=(2579,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+08,'cm^3/(mol*s)'), n=0.92, Ea=(3736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(830000,'cm^3/(mol*s)'), n=1.77, Ea=(4697,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -54.55
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -55.12

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), CO(23); OH(33), CH3(55); OH(33)+C2H2(68)=CO(23)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 4.800e+05 1.680 -0.330 / PLOG/ 0.025000 4.400e+06 1.400 0.227 / PLOG/ 0.100000 7.700e+07 1.050 1.115 / PLOG/ 1.000000 1.300e+09 0.730 2.579 / PLOG/ 10.000000 4.300e+08 0.920 3.736 / PLOG/ 100.000000 8.300e+05 1.770 4.697 /

349.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.2	+3.6	+4.9	+5.6
log₁₀(k(10 bar)/[mole,m,s])	+0.2	+3.6	+4.9	+5.6

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(280000,'cm^3/(mol*s)'), n=2.28, Ea=(12419,'cal/mol'), T0=(1,'K')), Arrhenius(A=(750000,'cm^3/(mol*s)'), n=2.16, Ea=(12547,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.04, Ea=(12669,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(12713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.97, Ea=(12810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.4e+06,'cm^3/(mol*s)'), n=1.89, Ea=(13603,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 11.01
S298 (cal/mol*K) = -4.71
G298 (kcal/mol) = 12.41

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), HCCOH(89); OH(33), H(32); OH(33)+C2H2(68)=H(32)+HCCOH(89) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.800e+05 2.280 12.419 / PLOG/ 0.025000 7.500e+05 2.160 12.547 / PLOG/ 0.100000 1.800e+06 2.040 12.669 / PLOG/ 1.000000 2.400e+06 2.000 12.713 / PLOG/ 10.000000 3.200e+06 1.970 12.810 / PLOG/ 100.000000 7.400e+06 1.890 13.603 /

350.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.9	+5.5	+4.9	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+6.1	+5.6	+5.2

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.9e+64,'cm^3/(mol*s)'), n=-18.57, Ea=(10009,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+59,'cm^3/(mol*s)'), n=-16.87, Ea=(9087,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+28,'cm^3/(mol*s)'), n=-5.56, Ea=(3724,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+44,'cm^3/(mol*s)'), n=-11.38, Ea=(6299,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-4.06, Ea=(3261,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+20,'cm^3/(mol*s)'), n=-2.8, Ea=(2831,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.6e+33,'cm^3/(mol*s)'), n=-7.36, Ea=(6392,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+32,'cm^3/(mol*s)'), n=-7.02, Ea=(5933,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+42,'cm^3/(mol*s)'), n=-9.96, Ea=(11737,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+31,'cm^3/(mol*s)'), n=-6.2, Ea=(6635,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+31,'cm^3/(mol*s)'), n=-5.92, Ea=(8761,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+29,'cm^3/(mol*s)'), n=-4.91, Ea=(9734,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -31.19
S298 (cal/mol*K) = -28.95
G298 (kcal/mol) = -22.56

! Library reaction: NOx2018 OH(33)+C2H2(68)=CHCHOH(90) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.900e+64 -18.570 10.009 / PLOG/ 0.025000 4.700e+59 -16.870 9.087 / PLOG/ 0.100000 1.200e+28 -5.560 3.724 / PLOG/ 1.000000 1.900e+44 -11.380 6.299 / PLOG/ 10.000000 1.500e+24 -4.060 3.261 / PLOG/ 100.000000 6.200e+20 -2.800 2.831 / DUPLICATE ! Library reaction: NOx2018 OH(33)+C2H2(68)=CHCHOH(90) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.600e+33 -7.360 6.392 / PLOG/ 0.025000 4.400e+32 -7.020 5.933 / PLOG/ 0.100000 6.400e+42 -9.960 11.737 / PLOG/ 1.000000 3.500e+31 -6.200 6.635 / PLOG/ 10.000000 4.500e+31 -5.920 8.761 / PLOG/ 100.000000 1.600e+29 -4.910 9.734 / DUPLICATE

351.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.1	+5.1	+5.5	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+4.9	+5.5	+5.8

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1700,'cm^3/(mol*s)'), n=2.56, Ea=(-844,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15000,'cm^3/(mol*s)'), n=2.28, Ea=(-292,'cal/mol'), T0=(1,'K')), Arrhenius(A=(300000,'cm^3/(mol*s)'), n=1.92, Ea=(598,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.55, Ea=(2106,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+06,'cm^3/(mol*s)'), n=1.65, Ea=(3400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15000,'cm^3/(mol*s)'), n=2.45, Ea=(4477,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -22.90
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -21.63

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), CH2CO(65); OH(33), H(32); OH(33)+C2H2(68)=H(32)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.700e+03 2.560 -0.844 / PLOG/ 0.025000 1.500e+04 2.280 -0.292 / PLOG/ 0.100000 3.000e+05 1.920 0.598 / PLOG/ 1.000000 7.500e+06 1.550 2.106 / PLOG/ 10.000000 5.100e+06 1.650 3.400 / PLOG/ 100.000000 1.500e+04 2.450 4.477 /

352.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+3.1	+4.7	+5.6

Arrhenius(A=(2.6e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 14.41
S298 (cal/mol*K) = 4.75
G298 (kcal/mol) = 13.00

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), C2H(69); OH(33), H2O(3); OH(33)+C2H2(68)=H2O(3)+C2H(69) 2.600000e+06 2.140 17.060

353.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.4	+0.0	+0.1	-0.1
log₁₀(k(10 bar)/[mole,m,s])	-0.7	+1.4	+1.6	+1.5

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5e+06,'cm^3/(mol*s)'), n=-1.02, Ea=(9152,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+17,'cm^3/(mol*s)'), n=-3.82, Ea=(10790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+48,'cm^3/(mol*s)'), n=-12.82, Ea=(25220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+50,'cm^3/(mol*s)'), n=-13.07, Ea=(27220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.1e+46,'cm^3/(mol*s)'), n=-11.57, Ea=(26880,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+43,'cm^3/(mol*s)'), n=-10.24, Ea=(26930,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+38,'cm^3/(mol*s)'), n=-8.49, Ea=(26210,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+35,'cm^3/(mol*s)'), n=-7.26, Ea=(26390,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.9e+26,'cm^3/(mol*s)'), n=-8.34, Ea=(9249,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+129,'cm^3/(mol*s)'), n=-41.74, Ea=(35930,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-3.67, Ea=(10480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+21,'cm^3/(mol*s)'), n=-4.37, Ea=(12220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+22,'cm^3/(mol*s)'), n=-4.28, Ea=(13080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+21,'cm^3/(mol*s)'), n=-3.78, Ea=(13380,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+20,'cm^3/(mol*s)'), n=-3.3, Ea=(13410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+19,'cm^3/(mol*s)'), n=-2.91, Ea=(13420,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -31.73
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -21.85

! Library reaction: NOx2018 HO2(53)+C2H2(68)=C2H3O2(85) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.000e+06 -1.020 9.152 / PLOG/ 0.100000 6.000e+17 -3.820 10.790 / PLOG/ 0.316000 2.500e+48 -12.820 25.220 / PLOG/ 1.000000 4.100e+50 -13.070 27.220 / PLOG/ 3.160000 9.100e+46 -11.570 26.880 / PLOG/ 10.000000 4.600e+43 -10.240 26.930 / PLOG/ 31.600000 5.600e+38 -8.490 26.210 / PLOG/ 100.000000 2.500e+35 -7.260 26.390 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=C2H3O2(85) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.900e+26 -8.340 9.249 / PLOG/ 0.100000 5.300e+129 -41.740 35.930 / PLOG/ 0.316000 2.000e+18 -3.670 10.480 / PLOG/ 1.000000 4.900e+21 -4.370 12.220 / PLOG/ 3.160000 1.900e+22 -4.280 13.080 / PLOG/ 10.000000 2.100e+21 -3.780 13.380 / PLOG/ 31.600000 1.400e+20 -3.300 13.410 / PLOG/ 100.000000 1.400e+19 -2.910 13.420 / DUPLICATE

354.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.8	+3.0	+4.4	+5.1
log₁₀(k(10 bar)/[mole,m,s])	-0.9	+3.0	+4.4	+5.1

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.5e+09,'cm^3/(mol*s)'), n=0.91, Ea=(18500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+09,'cm^3/(mol*s)'), n=0.9, Ea=(18550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+09,'cm^3/(mol*s)'), n=0.88, Ea=(18640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+10,'cm^3/(mol*s)'), n=0.77, Ea=(19040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+09,'cm^3/(mol*s)'), n=0.99, Ea=(18810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0.61, Ea=(20740,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+08,'cm^3/(mol*s)'), n=1.23, Ea=(15960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0.48, Ea=(17730,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.54, Ea=(14690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=1.54, Ea=(14700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+07,'cm^3/(mol*s)'), n=1.54, Ea=(14730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=1.56, Ea=(14790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.32, Ea=(15090,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.36, Ea=(15420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=1.59, Ea=(15910,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+06,'cm^3/(mol*s)'), n=1.73, Ea=(16020,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = 13.25
S298 (cal/mol*K) = 4.29
G298 (kcal/mol) = 11.97

! Library reaction: NOx2018 HO2(53)+C2H2(68)=OH(33)+CHCHO(86) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.500e+09 0.910 18.500 / PLOG/ 0.100000 5.900e+09 0.900 18.550 / PLOG/ 0.316000 6.800e+09 0.880 18.640 / PLOG/ 1.000000 1.600e+10 0.770 19.040 / PLOG/ 3.160000 3.500e+09 0.990 18.810 / PLOG/ 10.000000 5.400e+10 0.610 20.740 / PLOG/ 31.600000 3.700e+08 1.230 15.960 / PLOG/ 100.000000 1.500e+11 0.480 17.730 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=OH(33)+CHCHO(86) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.400e+07 1.540 14.690 / PLOG/ 0.100000 2.500e+07 1.540 14.700 / PLOG/ 0.316000 2.600e+07 1.540 14.730 / PLOG/ 1.000000 2.500e+07 1.560 14.790 / PLOG/ 3.160000 1.500e+08 1.320 15.090 / PLOG/ 10.000000 1.600e+08 1.360 15.420 / PLOG/ 31.600000 1.700e+07 1.590 15.910 / PLOG/ 100.000000 7.200e+06 1.730 16.020 / DUPLICATE

355.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-6.0	-1.3	+0.7	+1.8
log₁₀(k(10 bar)/[mole,m,s])	-6.2	-1.3	+0.7	+1.8

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(6.3e-07,'cm^3/(mol*s)'), n=4.75, Ea=(15530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.7e-07,'cm^3/(mol*s)'), n=4.74, Ea=(15550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e-07,'cm^3/(mol*s)'), n=4.81, Ea=(15410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e-07,'cm^3/(mol*s)'), n=4.78, Ea=(15460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-06,'cm^3/(mol*s)'), n=4.69, Ea=(15640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e-05,'cm^3/(mol*s)'), n=4.22, Ea=(16780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=2.97, Ea=(19730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3600,'cm^3/(mol*s)'), n=1.97, Ea=(23010,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.3e-14,'cm^3/(mol*s)'), n=6.58, Ea=(10270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e-14,'cm^3/(mol*s)'), n=6.59, Ea=(10330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e-14,'cm^3/(mol*s)'), n=6.36, Ea=(10270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e-15,'cm^3/(mol*s)'), n=6.7, Ea=(10090,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e-21,'cm^3/(mol*s)'), n=8.3, Ea=(8107,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.4e-22,'cm^3/(mol*s)'), n=8.76, Ea=(8804,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e-14,'cm^3/(mol*s)'), n=6.67, Ea=(13130,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.6e-12,'cm^3/(mol*s)'), n=6.15, Ea=(14730,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -60.13
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -60.59

! Library reaction: NOx2018 HO2(53)+C2H2(68)=OH(33)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.300e-07 4.750 15.530 / PLOG/ 0.100000 6.700e-07 4.740 15.550 / PLOG/ 0.316000 4.200e-07 4.810 15.410 / PLOG/ 1.000000 5.300e-07 4.780 15.460 / PLOG/ 3.160000 1.000e-06 4.690 15.640 / PLOG/ 10.000000 4.700e-05 4.220 16.780 / PLOG/ 31.600000 9.000e-01 2.970 19.730 / PLOG/ 100.000000 3.600e+03 1.970 23.010 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=OH(33)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.300e-14 6.580 10.270 / PLOG/ 0.100000 1.300e-14 6.590 10.330 / PLOG/ 0.316000 4.000e-14 6.360 10.270 / PLOG/ 1.000000 3.300e-15 6.700 10.090 / PLOG/ 3.160000 8.700e-21 8.300 8.107 / PLOG/ 10.000000 8.400e-22 8.760 8.804 / PLOG/ 31.600000 6.900e-14 6.670 13.130 / PLOG/ 100.000000 6.600e-12 6.150 14.730 / DUPLICATE

356.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.5	+1.7	+2.9	+3.6
log₁₀(k(10 bar)/[mole,m,s])	-1.9	+1.6	+2.9	+3.6

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.5,'cm^3/(mol*s)'), n=1.19, Ea=(12880,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=0.77, Ea=(13600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+07,'cm^3/(mol*s)'), n=1.09, Ea=(13050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=0.98, Ea=(13310,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+74,'cm^3/(mol*s)'), n=-16.33, Ea=(109200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.5e+14,'cm^3/(mol*s)'), n=-1.17, Ea=(18350,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+18,'cm^3/(mol*s)'), n=-2.27, Ea=(22230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+18,'cm^3/(mol*s)'), n=-2.09, Ea=(24350,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(0.00029,'cm^3/(mol*s)'), n=4.16, Ea=(7736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6100,'cm^3/(mol*s)'), n=3.81, Ea=(8394,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.09, Ea=(8044,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.19, Ea=(8203,'cal/mol'), T0=(1,'K')), Arrhenius(A=(66000,'cm^3/(mol*s)'), n=1.85, Ea=(12360,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.29,'cm^3/(mol*s)'), n=3.38, Ea=(10590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.17, Ea=(11740,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.11,'cm^3/(mol*s)'), n=3.52, Ea=(11980,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = 5.23
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = 5.87

! Library reaction: NOx2018 HO2(53)+C2H2(68)=O(30)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.500e+00 1.190 12.880 / PLOG/ 0.100000 1.100e+08 0.770 13.600 / PLOG/ 0.316000 1.200e+07 1.090 13.050 / PLOG/ 1.000000 3.000e+07 0.980 13.310 / PLOG/ 3.160000 2.000e+74 -16.330 109.200 / PLOG/ 10.000000 7.500e+14 -1.170 18.350 / PLOG/ 31.600000 8.600e+18 -2.270 22.230 / PLOG/ 100.000000 5.800e+18 -2.090 24.350 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=O(30)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.900e-04 4.160 7.736 / PLOG/ 0.100000 6.100e+03 3.810 8.394 / PLOG/ 0.316000 5.400e-04 4.090 8.044 / PLOG/ 1.000000 2.500e-04 4.190 8.203 / PLOG/ 3.160000 6.600e+04 1.850 12.360 / PLOG/ 10.000000 2.900e-01 3.380 10.590 / PLOG/ 31.600000 2.000e+00 3.170 11.740 / PLOG/ 100.000000 1.100e-01 3.520 11.980 / DUPLICATE

357.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.8	+1.0	+2.0	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-2.2	+0.9	+2.0	+2.6

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(8.5e+07,'cm^3/(mol*s)'), n=0.48, Ea=(11720,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=0.5, Ea=(11690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+07,'cm^3/(mol*s)'), n=0.49, Ea=(11700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=0.06, Ea=(12470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+49,'cm^3/(mol*s)'), n=-10.18, Ea=(77110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+16,'cm^3/(mol*s)'), n=-2.03, Ea=(17630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.4e+16,'cm^3/(mol*s)'), n=-2.03, Ea=(19590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+21,'cm^3/(mol*s)'), n=-3.32, Ea=(25030,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.4e-06,'cm^3/(mol*s)'), n=4.43, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=4.45, Ea=(5564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e-06,'cm^3/(mol*s)'), n=4.46, Ea=(5654,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e-05,'cm^3/(mol*s)'), n=4.17, Ea=(6416,'cal/mol'), T0=(1,'K')), Arrhenius(A=(770000,'cm^3/(mol*s)'), n=1.18, Ea=(11340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.02,'cm^3/(mol*s)'), n=3.38, Ea=(8696,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0061,'cm^3/(mol*s)'), n=3.53, Ea=(9217,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.068,'cm^3/(mol*s)'), n=3.27, Ea=(10760,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -55.97
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -53.00

! Library reaction: NOx2018 HO2(53)+C2H2(68)=H(32)+OCHCHO(87) 1.000e+00 0.000 0.000 PLOG/ 0.010000 8.500e+07 0.480 11.720 / PLOG/ 0.100000 7.400e+07 0.500 11.690 / PLOG/ 0.316000 7.900e+07 0.490 11.700 / PLOG/ 1.000000 2.200e+09 0.060 12.470 / PLOG/ 3.160000 7.000e+49 -10.180 77.110 / PLOG/ 10.000000 4.100e+16 -2.030 17.630 / PLOG/ 31.600000 9.400e+16 -2.030 19.590 / PLOG/ 100.000000 5.900e+21 -3.320 25.030 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=H(32)+OCHCHO(87) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.400e-06 4.430 5.578 / PLOG/ 0.100000 2.000e-06 4.450 5.564 / PLOG/ 0.316000 1.800e-06 4.460 5.654 / PLOG/ 1.000000 2.200e-05 4.170 6.416 / PLOG/ 3.160000 7.700e+05 1.180 11.340 / PLOG/ 10.000000 2.000e-02 3.380 8.696 / PLOG/ 31.600000 6.100e-03 3.530 9.217 / PLOG/ 100.000000 6.800e-02 3.270 10.760 / DUPLICATE

358.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.2	+1.3	+2.2	+2.7
log₁₀(k(10 bar)/[mole,m,s])	-1.6	+1.3	+2.2	+2.7

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=-1.17, Ea=(13750,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3,'cm^3/(mol*s)'), n=2.64, Ea=(7253,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e-06,'cm^3/(mol*s)'), n=4.34, Ea=(4525,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+102,'cm^3/(mol*s)'), n=-24.18, Ea=(138600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+15,'cm^3/(mol*s)'), n=-1.75, Ea=(15180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+35,'cm^3/(mol*s)'), n=-7.77, Ea=(26970,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+28,'cm^3/(mol*s)'), n=-5.3, Ea=(25130,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-1.7, Ea=(20030,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(8.4,'cm^3/(mol*s)'), n=2.56, Ea=(7382,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=-1.05, Ea=(13520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e+09,'cm^3/(mol*s)'), n=0, Ea=(11720,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+07,'cm^3/(mol*s)'), n=0.6, Ea=(10850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5,'cm^3/(mol*s)'), n=2.69, Ea=(8025,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.8e+06,'cm^3/(mol*s)'), n=0.91, Ea=(11710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(18000,'cm^3/(mol*s)'), n=1.7, Ea=(11250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e-06,'cm^3/(mol*s)'), n=4.31, Ea=(6829,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -73.66
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -74.24

! Library reaction: NOx2018 HO2(53)+C2H2(68)=HCO(45)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.900e+13 -1.170 13.750 / PLOG/ 0.100000 4.300e+00 2.640 7.253 / PLOG/ 0.316000 2.600e-06 4.340 4.525 / PLOG/ 1.000000 3.300e+102 -24.180 138.600 / PLOG/ 3.160000 5.200e+15 -1.750 15.180 / PLOG/ 10.000000 7.300e+35 -7.770 26.970 / PLOG/ 31.600000 1.800e+28 -5.300 25.130 / PLOG/ 100.000000 2.500e+16 -1.700 20.030 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=HCO(45)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 8.400e+00 2.560 7.382 / PLOG/ 0.100000 1.600e+13 -1.050 13.520 / PLOG/ 0.316000 6.900e+09 0.000 11.720 / PLOG/ 1.000000 8.100e+07 0.600 10.850 / PLOG/ 3.160000 3.500e+00 2.690 8.025 / PLOG/ 10.000000 9.800e+06 0.910 11.710 / PLOG/ 31.600000 1.800e+04 1.700 11.250 / PLOG/ 100.000000 4.300e-06 4.310 6.829 / DUPLICATE

359.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.8	+1.7	+2.6	+3.1
log₁₀(k(10 bar)/[mole,m,s])	-1.3	+1.6	+2.6	+3.1

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(9.1e+13,'cm^3/(mol*s)'), n=-1.17, Ea=(13750,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.9,'cm^3/(mol*s)'), n=2.64, Ea=(7253,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e-06,'cm^3/(mol*s)'), n=4.34, Ea=(4525,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+102,'cm^3/(mol*s)'), n=-24.18, Ea=(138600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=-1.75, Ea=(15180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+36,'cm^3/(mol*s)'), n=-7.77, Ea=(26970,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+28,'cm^3/(mol*s)'), n=-5.3, Ea=(25130,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+16,'cm^3/(mol*s)'), n=-1.7, Ea=(20030,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(20,'cm^3/(mol*s)'), n=2.56, Ea=(7382,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=-1.05, Ea=(13520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+10,'cm^3/(mol*s)'), n=0, Ea=(11720,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+08,'cm^3/(mol*s)'), n=0.6, Ea=(10850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.3,'cm^3/(mol*s)'), n=2.69, Ea=(8025,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+07,'cm^3/(mol*s)'), n=0.91, Ea=(11710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(42000,'cm^3/(mol*s)'), n=1.7, Ea=(11250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-05,'cm^3/(mol*s)'), n=4.31, Ea=(6829,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -57.89
S298 (cal/mol*K) = 24.36
G298 (kcal/mol) = -65.15

! Library reaction: NOx2018 HO2(53)+C2H2(68)=H(32)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 9.100e+13 -1.170 13.750 / PLOG/ 0.100000 9.900e+00 2.640 7.253 / PLOG/ 0.316000 6.100e-06 4.340 4.525 / PLOG/ 1.000000 7.800e+102 -24.180 138.600 / PLOG/ 3.160000 1.200e+16 -1.750 15.180 / PLOG/ 10.000000 1.700e+36 -7.770 26.970 / PLOG/ 31.600000 4.100e+28 -5.300 25.130 / PLOG/ 100.000000 5.800e+16 -1.700 20.030 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=H(32)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.000e+01 2.560 7.382 / PLOG/ 0.100000 3.600e+13 -1.050 13.520 / PLOG/ 0.316000 1.600e+10 0.000 11.720 / PLOG/ 1.000000 1.900e+08 0.600 10.850 / PLOG/ 3.160000 8.300e+00 2.690 8.025 / PLOG/ 10.000000 2.300e+07 0.910 11.710 / PLOG/ 31.600000 4.200e+04 1.700 11.250 / PLOG/ 100.000000 1.000e-05 4.310 6.829 / DUPLICATE

360.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.6	-0.0	+0.9	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-3.0	-0.1	+0.9	+1.4

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(3.5e+11,'cm^3/(mol*s)'), n=0, Ea=(49510,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+08,'cm^3/(mol*s)'), n=0.01, Ea=(11920,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+07,'cm^3/(mol*s)'), n=0.18, Ea=(11650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.9e+69,'cm^3/(mol*s)'), n=-15.85, Ea=(102500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+12,'cm^3/(mol*s)'), n=-1.25, Ea=(14570,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+23,'cm^3/(mol*s)'), n=-4.45, Ea=(21210,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+22,'cm^3/(mol*s)'), n=-3.96, Ea=(22650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+18,'cm^3/(mol*s)'), n=-2.57, Ea=(22360,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(29000,'cm^3/(mol*s)'), n=1.23, Ea=(9903,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e-07,'cm^3/(mol*s)'), n=4.15, Ea=(5173,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e-08,'cm^3/(mol*s)'), n=4.62, Ea=(4517,'cal/mol'), T0=(1,'K')), Arrhenius(A=(540000,'cm^3/(mol*s)'), n=0.86, Ea=(10700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=3.42, Ea=(7218,'cal/mol'), T0=(1,'K')), Arrhenius(A=(290,'cm^3/(mol*s)'), n=1.84, Ea=(10460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1,'cm^3/(mol*s)'), n=2.3, Ea=(10560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00069,'cm^3/(mol*s)'), n=3.42, Ea=(9329,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -78.83
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -78.59

! Library reaction: NOx2018 HO2(53)+C2H2(68)=CO(23)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.500e+11 0.000 49.510 / PLOG/ 0.100000 2.800e+08 0.010 11.920 / PLOG/ 0.316000 8.100e+07 0.180 11.650 / PLOG/ 1.000000 8.900e+69 -15.850 102.500 / PLOG/ 3.160000 5.700e+12 -1.250 14.570 / PLOG/ 10.000000 3.300e+23 -4.450 21.210 / PLOG/ 31.600000 2.400e+22 -3.960 22.650 / PLOG/ 100.000000 1.200e+18 -2.570 22.360 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=CO(23)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.900e+04 1.230 9.903 / PLOG/ 0.100000 9.700e-07 4.150 5.173 / PLOG/ 0.316000 1.800e-08 4.620 4.517 / PLOG/ 1.000000 5.400e+05 0.860 10.700 / PLOG/ 3.160000 5.400e-04 3.420 7.218 / PLOG/ 10.000000 2.900e+02 1.840 10.460 / PLOG/ 31.600000 8.100e+00 2.300 10.560 / PLOG/ 100.000000 6.900e-04 3.420 9.329 / DUPLICATE

361.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.7	-0.2	+0.7	+1.2
log₁₀(k(10 bar)/[mole,m,s])	-3.2	-0.2	+0.7	+1.2

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.2e-07,'cm^3/(mol*s)'), n=4.31, Ea=(4614,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e-07,'cm^3/(mol*s)'), n=4.32, Ea=(4622,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+142,'cm^3/(mol*s)'), n=-35.04, Ea=(188700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+84,'cm^3/(mol*s)'), n=-19.8, Ea=(119800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=-1.6, Ea=(14980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+28,'cm^3/(mol*s)'), n=-6.15, Ea=(24030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+27,'cm^3/(mol*s)'), n=-5.42, Ea=(25380,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+15,'cm^3/(mol*s)'), n=-1.8, Ea=(20370,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=0, Ea=(11790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=0, Ea=(11780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(160000,'cm^3/(mol*s)'), n=0.95, Ea=(10200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+06,'cm^3/(mol*s)'), n=0.68, Ea=(10810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0093,'cm^3/(mol*s)'), n=3, Ea=(7659,'cal/mol'), T0=(1,'K')), Arrhenius(A=(19000,'cm^3/(mol*s)'), n=1.26, Ea=(11230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(290,'cm^3/(mol*s)'), n=1.79, Ea=(11240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e-07,'cm^3/(mol*s)'), n=4.21, Ea=(7314,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -116.15
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -114.68

! Library reaction: NOx2018 HO2(53)+C2H2(68)=CO2(21)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e-07 4.310 4.614 / PLOG/ 0.100000 1.100e-07 4.320 4.622 / PLOG/ 0.316000 1.800e+142 -35.040 188.700 / PLOG/ 1.000000 4.000e+84 -19.800 119.800 / PLOG/ 3.160000 5.000e+13 -1.600 14.980 / PLOG/ 10.000000 8.600e+28 -6.150 24.030 / PLOG/ 31.600000 1.300e+27 -5.420 25.380 / PLOG/ 100.000000 1.700e+15 -1.800 20.370 / DUPLICATE ! Library reaction: NOx2018 HO2(53)+C2H2(68)=CO2(21)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.000e+08 0.000 11.790 / PLOG/ 0.100000 2.000e+08 0.000 11.780 / PLOG/ 0.316000 1.600e+05 0.950 10.200 / PLOG/ 1.000000 1.400e+06 0.680 10.810 / PLOG/ 3.160000 9.300e-03 3.000 7.659 / PLOG/ 10.000000 1.900e+04 1.260 11.230 / PLOG/ 31.600000 2.900e+02 1.790 11.240 / PLOG/ 100.000000 3.900e-07 4.210 7.314 / DUPLICATE

362.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.5	-4.9	-1.0	+1.0

MultiArrhenius(arrhenius=[Arrhenius(A=(6.1e+12,'cm^3/(mol*s)'), n=0, Ea=(53250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=1.67, Ea=(70960,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -34.49
S298 (cal/mol*K) = 7.59
G298 (kcal/mol) = -36.75

! Library reaction: NOx2018 O2(2)+C2H2(68)=HCO(45)+HCO(45) 6.100000e+12 0.000 53.250 DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H2(68)=HCO(45)+HCO(45) 1.700000e+07 1.670 70.960 DUPLICATE

363.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-21.8	-6.5	-1.7	+0.6

MultiArrhenius(arrhenius=[Arrhenius(A=(6.7e+33,'cm^3/(mol*s)'), n=-5.633, Ea=(82336,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+26,'cm^3/(mol*s)'), n=-3.525, Ea=(73959,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -18.72
S298 (cal/mol*K) = 30.00
G298 (kcal/mol) = -27.65

! Library reaction: NOx2018 O2(2)+C2H2(68)=H(32)+CO(23)+HCO(45) 6.700000e+33 -5.633 82.336 DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H2(68)=H(32)+CO(23)+HCO(45) 1.100000e+26 -3.525 73.959 DUPLICATE

364.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), C2H2(68); CH2(S)(57), CH2(56); CH2(S)(57)+C2H2(68)=CH2(56)+C2H2(68) 4.000000e+13 0.000 0.000

365.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -43.91
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -42.32

! Library reaction: NOx2018 ! Flux pairs: H2CC(81), C2H2(68); H(32), H(32); H(32)+H2CC(81)=H(32)+C2H2(68) 1.000000e+14 0.000 0.000

366.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -9.60
G298 (kcal/mol) = -63.95

! Library reaction: NOx2018 ! Flux pairs: H2CC(81), CH2CO(65); OH(33), H(32); OH(33)+H2CC(81)=H(32)+CH2CO(65) 2.000000e+13 0.000 0.000

367.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -98.80
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -97.47

! Library reaction: NOx2018 ! Flux pairs: H2CC(81), CO2(21); O2(2), CH2(56); O2(2)+H2CC(81)=CO2(21)+CH2(56) 1.000000e+13 0.000 0.000

368.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.6	+7.1	+7.4

Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.4, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.35
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -10.35

! Library reaction: NOx2018 ! Flux pairs: C2(91), C2H(69); H2(17), H(32); H2(17)+C2(91)=H(32)+C2H(69) 4.000000e+05 2.400 1.000

369.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.00
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -79.31

! Library reaction: NOx2018 ! Flux pairs: C2H(69), CO(23); O(30), CH(58); O(30)+C2H(69)=CO(23)+CH(58) 5.000000e+13 0.000 0.000

370.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.48
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = -46.76

! Library reaction: NOx2018 ! Flux pairs: C2H(69), HCCO(88); OH(33), H(32); OH(33)+C2H(69)=H(32)+HCCO(88) 2.000000e+13 0.000 0.000

371.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.9	+6.8	+7.3

Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.20
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -3.41

! Library reaction: NOx2018 ! Flux pairs: C2H(69), C2(91); OH(33), H2O(3); OH(33)+C2H(69)=H2O(3)+C2(91) 4.000000e+07 2.000 8.000

372.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.1

Arrhenius(A=(4.7e+13,'cm^3/(mol*s)'), n=-0.16, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -136.12
S298 (cal/mol*K) = 21.37
G298 (kcal/mol) = -142.48

! Library reaction: NOx2018 ! Flux pairs: C2H(69), CO(23); O2(2), H(32); O2(2), CO(23); O2(2)+C2H(69)=H(32)+CO(23)+CO(23) 4.700000e+13 -0.160 0.000

373.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.6	+6.7	+6.8

Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(976,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.11
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -27.63

! Library reaction: NOx2018 ! Flux pairs: C2H(69), C2H2(68); CH4(19), CH3(55); CH4(19)+C2H(69)=CH3(55)+C2H2(68) 7.200000e+12 0.000 0.976

374.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-50.6	-19.8	-9.7	-4.6
log₁₀(k(10 bar)/[mole,m,s])	-49.6	-18.8	-8.7	-3.6

ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(142300,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 144.62
S298 (cal/mol*K) = 23.52
G298 (kcal/mol) = 137.61

! Library reaction: NOx2018 ! Flux pairs: C2(91), C(47); C2(91), C(47); C2(91)+M=C(47)+C(47)+M 1.500e+16 0.000 142.300

375.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -112.60
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -111.60

! Library reaction: NOx2018 ! Flux pairs: C2(91), CO(23); O(30), C(47); O(30)+C2(91)=C(47)+CO(23) 1.000000e+14 0.000 0.000

376.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.84
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -61.36

! Library reaction: NOx2018 ! Flux pairs: C2(91), C2O(92); OH(33), H(32); OH(33)+C2(91)=H(32)+C2O(92) 5.000000e+13 0.000 0.000

377.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.8	+6.8

Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(980,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -250.68
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -250.00

! Library reaction: NOx2018 ! Flux pairs: C2(91), CO(23); O2(2), CO(23); O2(2)+C2(91)=CO(23)+CO(23) 9.000000e+12 0.000 0.980

378.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.1	-2.1	+3.2	+5.3
log₁₀(k(10 bar)/[mole,m,s])	-21.2	-1.8	+3.8	+6.1

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+51,'s^-1'), n=-10.59, Ea=(100869,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+59,'s^-1'), n=-13.98, Ea=(99850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+66,'s^-1'), n=-15.3, Ea=(105331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+64,'s^-1'), n=-14.47, Ea=(107039,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+58,'s^-1'), n=-12.29, Ea=(105708,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+47,'s^-1'), n=-8.96, Ea=(101002,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 87.47
S298 (cal/mol*K) = 37.60
G298 (kcal/mol) = 76.26

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), CH3(55); C2H6O(93), CH2OH(61); C2H6O(93)=CH3(55)+CH2OH(61) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.300e+51 -10.590 100.869 / PLOG/ 0.010000 5.200e+59 -13.980 99.850 / PLOG/ 0.100000 1.600e+66 -15.300 105.331 / PLOG/ 1.000000 5.600e+64 -14.470 107.039 / PLOG/ 10.000000 1.600e+58 -12.290 105.708 / PLOG/ 100.000000 1.800e+47 -8.960 101.002 /

379.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-24.1	-4.0	+1.5	+3.7
log₁₀(k(10 bar)/[mole,m,s])	-24.1	-3.5	+2.4	+4.9

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.1e+46,'s^-1'), n=-11.33, Ea=(110991,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+56,'s^-1'), n=-13.49, Ea=(107178,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+63,'s^-1'), n=-14.99, Ea=(109561,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+65,'s^-1'), n=-14.89, Ea=(112282,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+61,'s^-1'), n=-13.4, Ea=(113016,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+51,'s^-1'), n=-10.34, Ea=(109879,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 93.88
S298 (cal/mol*K) = 36.09
G298 (kcal/mol) = 83.12

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), OH(33); C2H6O(93), C2H5(66); C2H6O(93)=OH(33)+C2H5(66) 1.000e+00 0.000 0.000 PLOG/ 0.001000 8.100e+46 -11.330 110.991 / PLOG/ 0.010000 1.800e+56 -13.490 107.178 / PLOG/ 0.100000 4.700e+63 -14.990 109.561 / PLOG/ 1.000000 1.500e+65 -14.890 112.282 / PLOG/ 10.000000 2.800e+61 -13.400 113.016 / PLOG/ 100.000000 6.200e+51 -10.340 109.879 /

380.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.9	-0.8	+3.6	+5.4
log₁₀(k(10 bar)/[mole,m,s])	-15.7	-0.8	+3.8	+5.9

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.4e+59,'s^-1'), n=-14.22, Ea=(83625,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+57,'s^-1'), n=-13.29, Ea=(85214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+52,'s^-1'), n=-11.52, Ea=(84698,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+43,'s^-1'), n=-8.9, Ea=(81461,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+32,'s^-1'), n=-5.6, Ea=(76019,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+20,'s^-1'), n=-2.06, Ea=(69426,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 10.63
S298 (cal/mol*K) = 30.36
G298 (kcal/mol) = 1.58

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), H2O(3); C2H6O(93), C2H4(59); C2H6O(93)=H2O(3)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 3.400e+59 -14.220 83.625 / PLOG/ 0.010000 2.600e+57 -13.290 85.214 / PLOG/ 0.100000 1.700e+52 -11.520 84.698 / PLOG/ 1.000000 5.200e+43 -8.900 81.461 / PLOG/ 10.000000 4.600e+32 -5.600 76.019 / PLOG/ 100.000000 3.800e+20 -2.060 69.426 /

381.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.5	+6.9	+5.8	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+7.5	+7.6	+6.8	+6.0

PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.9e+42,'cm^3/(mol*s)'), n=-10.77, Ea=(8942,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+55,'cm^3/(mol*s)'), n=-13.56, Ea=(14306,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+53,'cm^3/(mol*s)'), n=-12.33, Ea=(14505,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+50,'cm^3/(mol*s)'), n=-11.04, Ea=(15896,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+40,'cm^3/(mol*s)'), n=-7.82, Ea=(12916,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -95.04
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -86.27

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H6O(93); C2H5O(94), C2H6O(93); H(32)+C2H5O(94)=C2H6O(93) 1.000e+00 0.000 0.000 PLOG/ 0.010000 9.900e+42 -10.770 8.942 / PLOG/ 0.100000 1.900e+55 -13.560 14.306 / PLOG/ 1.000000 1.200e+53 -12.330 14.505 / PLOG/ 10.000000 1.700e+50 -11.040 15.896 / PLOG/ 100.000000 1.600e+40 -7.820 12.916 /

382.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.3	+6.0	+6.5

Arrhenius(A=(8800,'cm^3/(mol*s)'), n=2.68, Ea=(2913,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.16
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -10.90

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(94); H(32), H2(17); H(32)+C2H6O(93)=H2(17)+C2H5O(94) 8.800000e+03 2.680 2.913

383.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.5	+5.6	+6.2

Arrhenius(A=(5300,'cm^3/(mol*s)'), n=2.81, Ea=(7491,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.12
S298 (cal/mol*K) = 7.89
G298 (kcal/mol) = -4.47

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(84); H(32), H2(17); H(32)+C2H6O(93)=H2(17)+C2H5O(84) 5.300000e+03 2.810 7.491

384.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.5	+5.7	+6.4

Arrhenius(A=(950,'cm^3/(mol*s)'), n=3.14, Ea=(8696,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = 0.74

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(76); H(32), H2(17); H(32)+C2H6O(93)=H2(17)+C2H5O(76) 9.500000e+02 3.140 8.696

385.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.7	+6.6	+7.1

Arrhenius(A=(970,'cm^3/(mol*s)'), n=3.23, Ea=(4660,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = 9.54
G298 (kcal/mol) = -3.56

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(84); O(30), OH(33); O(30)+C2H6O(93)=OH(33)+C2H5O(84) 9.700000e+02 3.230 4.660

386.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.4	+6.9	+7.2

Arrhenius(A=(150000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.76
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = -9.99

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(94); O(30), OH(33); O(30)+C2H6O(93)=OH(33)+C2H5O(94) 1.500000e+05 2.470 0.876

387.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.9	+5.9	+6.5

Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.7, Ea=(1730,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.71
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = 1.65

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(76); O(30), OH(33); O(30)+C2H6O(93)=OH(33)+C2H5O(76) 1.500000e-03 4.700 1.730

388.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.6	+6.9	+7.2

Arrhenius(A=(450,'cm^3/(mol*s)'), n=3.11, Ea=(-2666,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.72
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = -24.65

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(94); OH(33), H2O(3); OH(33)+C2H6O(93)=H2O(3)+C2H5O(94) 4.500000e+02 3.110 -2.666

389.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.2	+6.6	+6.9

Arrhenius(A=(9400,'cm^3/(mol*s)'), n=2.67, Ea=(-1004,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.68
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = -18.23

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(84); OH(33), H2O(3); OH(33)+C2H6O(93)=H2O(3)+C2H5O(84) 9.400000e+03 2.670 -1.004

390.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.1	+6.5	+6.8

MultiArrhenius(arrhenius=[Arrhenius(A=(2400,'cm^3/(mol*s)'), n=2.82, Ea=(-691,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+07,'cm^3/(mol*s)'), n=1.18, Ea=(-303,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -13.01

! Library reaction: NOx2018 OH(33)+C2H6O(93)=H2O(3)+C2H5O(76) 2.400000e+03 2.820 -0.691 DUPLICATE ! Library reaction: NOx2018 OH(33)+C2H6O(93)=H2O(3)+C2H5O(76) 7.900000e+07 1.180 -0.303 DUPLICATE

391.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.2	+4.4	+5.2

Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.51
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 6.54

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(94); HO2(53), H2O2(54); HO2(53)+C2H6O(93)=H2O2(54)+C2H5O(94) 8.200000e+03 2.550 10.750

392.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+2.3	+3.9	+4.8

Arrhenius(A=(12000,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = 5.32
G298 (kcal/mol) = 12.97

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(84); HO2(53), H2O2(54); HO2(53)+C2H6O(93)=H2O2(54)+C2H5O(84) 1.200000e+04 2.550 15.750

393.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+1.2	+2.9	+3.8

Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.98
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = 18.18

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(76); HO2(53), H2O2(54); HO2(53)+C2H6O(93)=H2O2(54)+C2H5O(76) 2.500000e+12 0.000 24.000

394.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.7	+4.9	+5.6

Arrhenius(A=(20,'cm^3/(mol*s)'), n=3.37, Ea=(7630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.02
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -10.02

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(94); CH3(55), CH4(19); CH3(55)+C2H6O(93)=CH4(19)+C2H5O(94) 2.000000e+01 3.370 7.630

395.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+3.3	+4.5	+5.2

Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.57, Ea=(7717,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.98
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -3.60

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(84); CH3(55), CH4(19); CH3(55)+C2H6O(93)=CH4(19)+C2H5O(84) 2.000000e+00 3.570 7.717

396.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.7	+5.2	+6.1

Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12283,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.45
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = 1.62

! Library reaction: NOx2018 ! Flux pairs: C2H6O(93), C2H5O(76); CH3(55), CH4(19); CH3(55)+C2H6O(93)=CH4(19)+C2H5O(76) 3.300000e+02 3.300 12.283

397.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.5	+5.4	+7.2	+8.0
log₁₀(k(10 bar)/[mole,m,s])	-1.5	+5.9	+7.8	+8.6

Troe(arrheniusHigh=Arrhenius(A=(6.2e+09,'s^-1'), n=1.31, Ea=(33778,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.8e+16,'cm^3/(mol*s)'), n=0, Ea=(20782,'cal/mol'), T0=(1,'K')), alpha=0.187, T3=(65.2,'K'), T1=(2568,'K'), T2=(41226,'K'), efficiencies={})

H298 (kcal/mol) = 25.60
S298 (cal/mol*K) = 21.44
G298 (kcal/mol) = 19.21

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), H(32); C2H5O(94), CH3CHO(75); C2H5O(94)(+M)=H(32)+CH3CHO(75)(+M) 6.200e+09 1.310 33.778 LOW/ 1.800e+16 0.000 20.782 / TROE/ 1.870e-01 65.2 2.57e+03 4.12e+04 /

398.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.4	+4.9	+6.6	+7.3
log₁₀(k(10 bar)/[mole,m,s])	-2.3	+5.4	+7.4	+8.2

Troe(arrheniusHigh=Arrhenius(A=(6.4e+09,'s^-1'), n=1.33, Ea=(35974,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.2e+14,'cm^3/(mol*s)'), n=0, Ea=(21517,'cal/mol'), T0=(1,'K')), alpha=0.473, T3=(10,'K'), T1=(2218,'K'), T2=(2615,'K'), efficiencies={})

H298 (kcal/mol) = 35.52
S298 (cal/mol*K) = 23.88
G298 (kcal/mol) = 28.40

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), H(32); C2H5O(94), C2H4O(83); C2H5O(94)(+M)=H(32)+C2H4O(83)(+M) 6.400e+09 1.330 35.974 LOW/ 8.200e+14 0.000 21.517 / TROE/ 4.730e-01 10 2.22e+03 2.62e+03 /

399.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.4	+4.5	+6.2	+6.9
log₁₀(k(10 bar)/[mole,m,s])	-2.4	+4.9	+6.9	+7.6

Troe(arrheniusHigh=Arrhenius(A=(2.2e+09,'s^-1'), n=1.18, Ea=(33987,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.9e+15,'cm^3/(mol*s)'), n=0, Ea=(21333,'cal/mol'), T0=(1,'K')), alpha=0.124, T3=(1,'K'), T1=(1729,'K'), T2=(50000,'K'), efficiencies={})

H298 (kcal/mol) = 22.07
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = 13.23

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), CH2O(43); C2H5O(94), CH3(55); C2H5O(94)(+M)=CH2O(43)+CH3(55)(+M) 2.200e+09 1.180 33.987 LOW/ 5.900e+15 0.000 21.333 / TROE/ 1.240e-01 1 1.73e+03 5e+04 /

400.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(3.1e+12,'cm^3/(mol*s)'), n=0.2728, Ea=(-334,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -68.77

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), C2H4O(83); H(32), H2(17); H(32)+C2H5O(94)=H2(17)+C2H4O(83) 3.100000e+12 0.273 -0.334

401.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.4	+7.5	+7.4	+7.2
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+7.2	+7.3	+7.2

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+17,'cm^3/(mol*s)'), n=-1.166, Ea=(284,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+17,'cm^3/(mol*s)'), n=-1.162, Ea=(266,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+17,'cm^3/(mol*s)'), n=-1.216, Ea=(386,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+20,'cm^3/(mol*s)'), n=-2.079, Ea=(3148,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+23,'cm^3/(mol*s)'), n=-2.996, Ea=(7954,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+20,'cm^3/(mol*s)'), n=-1.812, Ea=(9448,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -84.69

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), C2H4(59); H(32), H2O(3); H(32)+C2H5O(94)=H2O(3)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.200e+17 -1.166 0.284 / PLOG/ 0.010000 1.200e+17 -1.162 0.266 / PLOG/ 0.100000 1.800e+17 -1.216 0.386 / PLOG/ 1.000000 2.600e+20 -2.079 3.148 / PLOG/ 10.000000 9.300e+23 -2.996 7.954 / PLOG/ 100.000000 1.600e+20 -1.812 9.448 /

402.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.9	+7.7	+7.8	+7.8
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+7.5	+7.8	+7.8

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+17,'cm^3/(mol*s)'), n=-0.912, Ea=(3081,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+17,'cm^3/(mol*s)'), n=-0.923, Ea=(3116,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+17,'cm^3/(mol*s)'), n=-1.052, Ea=(3509,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+20,'cm^3/(mol*s)'), n=-1.795, Ea=(5893,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+24,'cm^3/(mol*s)'), n=-2.949, Ea=(10754,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+23,'cm^3/(mol*s)'), n=-2.527, Ea=(13637,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = 8.18
G298 (kcal/mol) = -10.01

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), CH2OH(61); H(32), CH3(55); H(32)+C2H5O(94)=CH3(55)+CH2OH(61) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.400e+17 -0.912 3.081 / PLOG/ 0.010000 1.500e+17 -0.923 3.116 / PLOG/ 0.100000 4.500e+17 -1.052 3.509 / PLOG/ 1.000000 2.300e+20 -1.795 5.893 / PLOG/ 10.000000 5.000e+24 -2.949 10.754 / PLOG/ 100.000000 4.000e+23 -2.527 13.637 /

403.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+6.7	+7.0	+7.2
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+6.5	+7.0	+7.2

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0.021, Ea=(4442,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0.01, Ea=(4476,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=-0.095, Ea=(4790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-0.697, Ea=(6677,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+20,'cm^3/(mol*s)'), n=-1.943, Ea=(11331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+21,'cm^3/(mol*s)'), n=-2.106, Ea=(15269,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -1.16
S298 (cal/mol*K) = 6.67
G298 (kcal/mol) = -3.15

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), C2H5(66); H(32), OH(33); H(32)+C2H5O(94)=OH(33)+C2H5(66) 1.000e+00 0.000 0.000 PLOG/ 0.001000 4.000e+13 0.021 4.442 / PLOG/ 0.010000 4.400e+13 0.010 4.476 / PLOG/ 0.100000 1.100e+14 -0.095 4.790 / PLOG/ 1.000000 1.600e+16 -0.697 6.677 / PLOG/ 10.000000 6.800e+20 -1.943 11.331 / PLOG/ 100.000000 6.300e+21 -2.106 15.269 /

404.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -77.21
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -77.06

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), CH3CHO(75); O(30), OH(33); O(30)+C2H5O(94)=OH(33)+CH3CHO(75) 1.000000e+14 0.000 0.000

405.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -93.17
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -91.72

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), CH3CHO(75); OH(33), H2O(3); OH(33)+C2H5O(94)=H2O(3)+CH3CHO(75) 5.000000e+12 0.000 0.000

406.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.63
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -19.75

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), CH3CHO(75); HO2(53), OH(33); HO2(53), OH(33); HO2(53)+C2H5O(94)=OH(33)+OH(33)+CH3CHO(75) 4.000000e+13 0.000 0.000

407.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.9	+6.6	+6.4	+6.2
log₁₀(k(10 bar)/[mole,m,s])	+6.9	+6.6	+6.4	+6.2

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.3e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+17,'cm^3/(mol*s)'), n=-1.638, Ea=(839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1.771, Ea=(1120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+20,'cm^3/(mol*s)'), n=-2.429, Ea=(3090,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -23.66
S298 (cal/mol*K) = -0.33
G298 (kcal/mol) = -23.56

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), CH3CHO(75); O2(2), HO2(53); O2(2)+C2H5O(94)=HO2(53)+CH3CHO(75) 1.000e+00 0.000 0.000 PLOG/ 0.001000 5.300e+17 -1.637 0.838 / PLOG/ 0.010000 5.300e+17 -1.637 0.838 / PLOG/ 0.100000 5.300e+17 -1.637 0.838 / PLOG/ 1.000000 5.300e+17 -1.638 0.839 / PLOG/ 10.000000 1.500e+18 -1.771 1.120 / PLOG/ 100.000000 3.800e+20 -2.429 3.090 /

408.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.6	+4.3	+4.7	+5.0
log₁₀(k(10 bar)/[mole,m,s])	+3.5	+4.3	+4.7	+5.0

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(510,'cm^3/(mol*s)'), n=2.495, Ea=(-414,'cal/mol'), T0=(1,'K')), Arrhenius(A=(510,'cm^3/(mol*s)'), n=2.496, Ea=(-414,'cal/mol'), T0=(1,'K')), Arrhenius(A=(530,'cm^3/(mol*s)'), n=2.49, Ea=(-402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(760,'cm^3/(mol*s)'), n=2.45, Ea=(-296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8900,'cm^3/(mol*s)'), n=2.146, Ea=(470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(440000,'cm^3/(mol*s)'), n=1.699, Ea=(2330,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -14.37

! Library reaction: NOx2018 ! Flux pairs: C2H5O(94), C2H4O(83); O2(2), HO2(53); O2(2)+C2H5O(94)=HO2(53)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.001000 5.100e+02 2.495 -0.414 / PLOG/ 0.010000 5.100e+02 2.496 -0.414 / PLOG/ 0.100000 5.300e+02 2.490 -0.402 / PLOG/ 1.000000 7.600e+02 2.450 -0.296 / PLOG/ 10.000000 8.900e+03 2.146 0.470 / PLOG/ 100.000000 4.400e+05 1.699 2.330 /

409.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.2	+5.0	+6.6	+7.3
log₁₀(k(10 bar)/[mole,m,s])	-1.0	+5.5	+7.3	+8.0

PDepArrhenius(pressures=([0.0013,1,100],'atm'), arrhenius=[Arrhenius(A=(2.7e+15,'s^-1'), n=-1.92, Ea=(29383,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+28,'s^-1'), n=-5.26, Ea=(35583,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+27,'s^-1'), n=-4.44, Ea=(37205,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 28.47
S298 (cal/mol*K) = 21.82
G298 (kcal/mol) = 21.97

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), H(32); C2H5O(84), C2H4O(83); C2H5O(84)=H(32)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.001300 2.700e+15 -1.920 29.383 / PLOG/ 1.000000 3.300e+28 -5.260 35.583 / PLOG/ 100.000000 2.700e+27 -4.440 37.205 /

410.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.1	+7.5	+7.4	+7.3
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+7.1	+7.3	+7.3

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.7e+17,'cm^3/(mol*s)'), n=-1.184, Ea=(335,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+17,'cm^3/(mol*s)'), n=-1.176, Ea=(299,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=-1.461, Ea=(1107,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+22,'cm^3/(mol*s)'), n=-2.599, Ea=(5235,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+23,'cm^3/(mol*s)'), n=-2.883, Ea=(9307,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+16,'cm^3/(mol*s)'), n=-0.716, Ea=(8767,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -91.46
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -91.12

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), C2H4(59); H(32), H2O(3); H(32)+C2H5O(84)=H2O(3)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.700e+17 -1.184 0.335 / PLOG/ 0.010000 1.600e+17 -1.176 0.299 / PLOG/ 0.100000 1.700e+18 -1.461 1.107 / PLOG/ 1.000000 2.600e+22 -2.599 5.235 / PLOG/ 10.000000 6.500e+23 -2.883 9.307 / PLOG/ 100.000000 3.600e+16 -0.716 8.767 /

411.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.7	+7.7	+7.9	+7.8
log₁₀(k(10 bar)/[mole,m,s])	+5.6	+7.4	+7.8	+7.9

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.5e+17,'cm^3/(mol*s)'), n=-0.903, Ea=(3024,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+17,'cm^3/(mol*s)'), n=-0.935, Ea=(3120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+18,'cm^3/(mol*s)'), n=-1.243, Ea=(4062,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+22,'cm^3/(mol*s)'), n=-2.3, Ea=(7693,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+25,'cm^3/(mol*s)'), n=-3.1, Ea=(12454,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.5e+20,'cm^3/(mol*s)'), n=-1.693, Ea=(13429,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -14.62
S298 (cal/mol*K) = 6.11
G298 (kcal/mol) = -16.44

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), CH2OH(61); H(32), CH3(55); H(32)+C2H5O(84)=CH3(55)+CH2OH(61) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.500e+17 -0.903 3.024 / PLOG/ 0.010000 1.900e+17 -0.935 3.120 / PLOG/ 0.100000 2.500e+18 -1.243 4.062 / PLOG/ 1.000000 1.900e+22 -2.300 7.693 / PLOG/ 10.000000 2.800e+25 -3.100 12.454 / PLOG/ 100.000000 7.500e+20 -1.693 13.429 /

412.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.3	+6.7	+7.1	+7.2
log₁₀(k(10 bar)/[mole,m,s])	+4.3	+6.5	+7.1	+7.3

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0.05139, Ea=(4302,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+13,'cm^3/(mol*s)'), n=0.02101, Ea=(4392,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+14,'cm^3/(mol*s)'), n=-0.21686, Ea=(5113,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+17,'cm^3/(mol*s)'), n=-1.15762, Ea=(8193,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.27331, Ea=(13261,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+19,'cm^3/(mol*s)'), n=-1.50969, Ea=(15534,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -8.21
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -9.58

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), C2H5(66); H(32), OH(33); H(32)+C2H5O(84)=OH(33)+C2H5(66) 1.000e+00 0.000 0.000 PLOG/ 0.001000 3.600e+13 0.051 4.302 / PLOG/ 0.010000 4.600e+13 0.021 4.392 / PLOG/ 0.100000 3.400e+14 -0.217 5.113 / PLOG/ 1.000000 9.200e+17 -1.158 8.193 / PLOG/ 10.000000 1.600e+22 -2.273 13.261 / PLOG/ 100.000000 8.100e+19 -1.510 15.534 /

413.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.0	+7.4	+6.6	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+8.3	+7.9	+7.4	+6.7

Troe(arrheniusHigh=Arrhenius(A=(5.2e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={})

H298 (kcal/mol) = -102.09
S298 (cal/mol*K) = -31.49
G298 (kcal/mol) = -92.70

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H6O(93); C2H5O(84), C2H6O(93); H(32)+C2H5O(84)(+M)=C2H6O(93)(+M) 5.200e+17 -0.990 1.580 LOW/ 2.000e+41 -7.080 6.685 / TROE/ 8.422e-01 125 2.22e+03 6.88e+03 /

414.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.53
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -83.77

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), CH2OH(61); O(30), CH2O(43); O(30)+C2H5O(84)=CH2O(43)+CH2OH(61) 4.000000e+13 0.000 0.000

415.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.1	+7.1	+6.8	+6.6
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+6.8	+6.7	+6.6

H298 (kcal/mol) = -90.29
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -88.95

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), C2H4O(83); OH(33), H2O(3); OH(33)+C2H5O(84)=H2O(3)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.001000 1.300e+19 -1.960 0.273 / PLOG/ 0.010000 1.200e+19 -1.953 0.239 / PLOG/ 0.100000 4.100e+19 -2.101 0.625 / PLOG/ 1.000000 7.900e+22 -2.989 3.863 / PLOG/ 10.000000 2.800e+24 -3.329 7.749 / PLOG/ 100.000000 4.700e+18 -1.581 7.999 /

416.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.83
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -49.94

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), C2H6O(93); HO2(53), O2(2); HO2(53)+C2H5O(84)=O2(2)+C2H6O(93) 1.000000e+12 0.000 0.000

417.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.95
S298 (cal/mol*K) = 28.56
G298 (kcal/mol) = -26.46

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), CH2OH(61); HO2(53), OH(33); HO2(53), CH2O(43); HO2(53)+C2H5O(84)=>OH(33)+CH2O(43)+CH2OH(61) 3.000000e+13 0.000 0.000

418.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.6	+5.2	+4.1	+3.2
log₁₀(k(10 bar)/[mole,m,s])	+6.8	+5.9	+5.1	+4.5

PDepArrhenius(pressures=([0.013,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.5e+44,'cm^3/(mol*s)'), n=-11.15, Ea=(5523,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+42,'cm^3/(mol*s)'), n=-10.34, Ea=(5913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+38,'cm^3/(mol*s)'), n=-8.77, Ea=(5859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+32,'cm^3/(mol*s)'), n=-6.58, Ea=(5046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+26,'cm^3/(mol*s)'), n=-4.46, Ea=(3940,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -42.28
G298 (kcal/mol) = -21.57

! Library reaction: NOx2018 ! Flux pairs: O2(2), C2H5O3(95); C2H5O(84), C2H5O3(95); O2(2)+C2H5O(84)=C2H5O3(95) 1.000e+00 0.000 0.000 PLOG/ 0.013000 1.500e+44 -11.150 5.523 / PLOG/ 0.100000 4.900e+42 -10.340 5.913 / PLOG/ 1.000000 6.400e+38 -8.770 5.859 / PLOG/ 10.000000 5.600e+32 -6.580 5.046 / PLOG/ 100.000000 4.200e+26 -4.460 3.940 /

419.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.8	+4.2	+4.3	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+3.2	+4.2	+4.4	+4.3

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.013,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+53,'cm^3/(mol*s)'), n=-11.88, Ea=(35927,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=-0.79, Ea=(877,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=-0.88, Ea=(3074,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+20,'cm^3/(mol*s)'), n=-2.85, Ea=(8516,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+30,'cm^3/(mol*s)'), n=-5.51, Ea=(16616,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.013,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=-0.15, Ea=(-791,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+61,'cm^3/(mol*s)'), n=-14.17, Ea=(43492,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6000,'cm^3/(mol*s)'), n=-10, Ea=(199,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6000,'cm^3/(mol*s)'), n=-10, Ea=(199,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6000,'cm^3/(mol*s)'), n=-10, Ea=(199,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -20.78
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = -20.79

! Library reaction: NOx2018 O2(2)+C2H5O(84)=HO2(53)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.013000 1.300e+53 -11.880 35.927 / PLOG/ 0.100000 5.000e+12 -0.790 0.877 / PLOG/ 1.000000 3.600e+13 -0.880 3.074 / PLOG/ 10.000000 4.400e+20 -2.850 8.516 / PLOG/ 100.000000 1.900e+30 -5.510 16.616 / DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H5O(84)=HO2(53)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.013000 2.300e+10 -0.150 -0.791 / PLOG/ 0.100000 2.800e+61 -14.170 43.492 / PLOG/ 1.000000 6.000e+03 -10.000 0.199 / PLOG/ 10.000000 6.000e+03 -10.000 0.199 / PLOG/ 100.000000 6.000e+03 -10.000 0.199 / DUPLICATE

420.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.6	+4.2	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+4.4	+4.5	+4.2	+3.9

PDepArrhenius(pressures=([0.013,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.6e+22,'cm^3/(mol*s)'), n=-3.95, Ea=(1210,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+24,'cm^3/(mol*s)'), n=-4.31, Ea=(2664,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+24,'cm^3/(mol*s)'), n=-4.36, Ea=(4396,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+25,'cm^3/(mol*s)'), n=-4.5, Ea=(6763,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+29,'cm^3/(mol*s)'), n=-5.44, Ea=(11323,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -37.56
S298 (cal/mol*K) = 28.27
G298 (kcal/mol) = -45.99

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), CH2O(43); O2(2), OH(33); O2(2), CH2O(43); O2(2)+C2H5O(84)=OH(33)+CH2O(43)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.013000 5.600e+22 -3.950 1.210 / PLOG/ 0.100000 1.400e+24 -4.310 2.664 / PLOG/ 1.000000 4.400e+24 -4.360 4.396 / PLOG/ 10.000000 3.000e+25 -4.500 6.763 / PLOG/ 100.000000 1.200e+29 -5.440 11.323 /

421.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+9.9	+11.3	+12.0
log₁₀(k(10 bar)/[mole,m,s])	+5.8	+9.9	+11.3	+12.0

Troe(arrheniusHigh=Arrhenius(A=(6.3e+10,'s^-1'), n=0.93, Ea=(17098,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.7e+25,'cm^3/(mol*s)'), n=0.93, Ea=(16532,'cal/mol'), T0=(1,'K')), alpha=0.426, T3=(0.3,'K'), T1=(2278,'K'), T2=(100000,'K'), efficiencies={})

H298 (kcal/mol) = 11.59
S298 (cal/mol*K) = 33.57
G298 (kcal/mol) = 1.59

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH2O(43); C2H5O(76), CH3(55); C2H5O(76)(+M)=CH2O(43)+CH3(55)(+M) 6.300e+10 0.930 17.098 LOW/ 4.700e+25 0.930 16.532 / TROE/ 4.260e-01 0.3 2.28e+03 1e+05 /

422.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.2	+6.1	+6.5

Arrhenius(A=(4.6e+07,'cm^3/(mol*s)'), n=1.71, Ea=(7090,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.12
S298 (cal/mol*K) = -25.36
G298 (kcal/mol) = -7.57

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H5O(76); CH3CHO(75), C2H5O(76); H(32)+CH3CHO(75)=C2H5O(76) 4.600000e+07 1.710 7.090

423.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.3	+3.2	+3.2	+3.2
log₁₀(k(10 bar)/[mole,m,s])	+4.3	+4.2	+4.2	+4.2

Lindemann(arrheniusHigh=Arrhenius(A=(2.6e+18,'cm^3/(mol*s)'), n=-1.05, Ea=(5128,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+11,'cm^6/(mol^2*s)'), n=0.893, Ea=(17,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -18.05
S298 (cal/mol*K) = 12.10
G298 (kcal/mol) = -21.66

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH2OH(61); H(32), CH3(55); H(32)+C2H5O(76)(+M)=CH3(55)+CH2OH(61)(+M) 2.600e+18 -1.050 5.128 LOW/ 3.000e+11 0.893 0.017 /

424.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.2	+7.4	+7.6

Arrhenius(A=(7.5e+09,'cm^3/(mol*s)'), n=1.15, Ea=(673,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -89.08
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -89.60

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH3CHO(75); H(32), H2(17); H(32)+C2H5O(76)=H2(17)+CH3CHO(75) 7.500000e+09 1.150 0.673

425.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -103.64
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -103.36

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH3CHO(75); OH(33), H2O(3); OH(33)+C2H5O(76)=H2O(3)+CH3CHO(75) 3.000000e+13 0.000 0.000

426.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+4.0	+4.1	+4.1

Arrhenius(A=(1.5e+10,'cm^3/(mol*s)'), n=0, Ea=(645,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -34.13
S298 (cal/mol*K) = 3.60
G298 (kcal/mol) = -35.20

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH3CHO(75); O2(2), HO2(53); O2(2)+C2H5O(76)=HO2(53)+CH3CHO(75) 1.500000e+10 0.000 0.645

427.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.2	+3.0	+2.7

Arrhenius(A=(9.5e+25,'cm^3/(mol*s)'), n=-4.93, Ea=(9080,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.01
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -35.39

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), C2H5(66); CO(23), CO2(21); CO(23)+C2H5O(76)=CO2(21)+C2H5(66) 9.500000e+25 -4.930 9.080

428.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.1	-2.1	+3.2	+5.5
log₁₀(k(10 bar)/[mole,m,s])	-20.0	-1.8	+3.7	+6.1

Troe(arrheniusHigh=Arrhenius(A=(2.7e+22,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+59,'cm^3/(mol*s)'), n=-11.3, Ea=(95912,'cal/mol'), T0=(1,'K')), alpha=0.18, T3=(462,'K'), T1=(167730,'K'), T2=(1.58e+06,'K'), efficiencies={Molecule(smiles="C"): 4.23, Molecule(smiles="O=C=O"): 2.86, Molecule(smiles="CC"): 4.23, Molecule(smiles="O"): 8.57, Molecule(smiles="[H][H]"): 2.86, Molecule(smiles="N#N"): 1.43, Molecule(smiles="[C-]#[O+]"): 2.14})

H298 (kcal/mol) = 84.89
S298 (cal/mol*K) = 35.61
G298 (kcal/mol) = 74.28

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), HCO(45); CH3CHO(75), CH3(55); CH3CHO(75)(+M)=HCO(45)+CH3(55)(+M) 2.700e+22 -1.740 86.355 CO2(21)/2.86/ H2(17)/2.86/ CH4(19)/4.23/ C2H6(74)/4.23/ CO(23)/2.14/ LOW/ 1.100e+59 -11.300 95.912 / TROE/ 1.800e-01 462 1.68e+05 1.58e+06 /

429.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.2	-4.2	+0.7	+2.7
log₁₀(k(10 bar)/[mole,m,s])	-21.9	-4.0	+1.2	+3.4

PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(4e+44,'s^-1'), n=-10.07, Ea=(87428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.4e+44,'s^-1'), n=-10.05, Ea=(88422,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.5e+44,'s^-1'), n=-9.77, Ea=(90905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+45,'s^-1'), n=-9.55, Ea=(94879,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 28.11
S298 (cal/mol*K) = 28.24
G298 (kcal/mol) = 19.69

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), H2(17); CH3CHO(75), CH2CO(65); CH3CHO(75)=H2(17)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.050000 4.000e+44 -10.070 87.428 / PLOG/ 0.100000 7.400e+44 -10.050 88.422 / PLOG/ 1.000000 8.500e+44 -9.770 90.905 / PLOG/ 10.000000 2.200e+45 -9.550 94.879 /

430.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.3	-2.6	+2.3	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-19.9	-2.4	+2.8	+5.0

PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(5.1e+45,'s^-1'), n=-9.85, Ea=(89018,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+45,'s^-1'), n=-9.65, Ea=(87925,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+45,'s^-1'), n=-9.43, Ea=(89415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+45,'s^-1'), n=-9.1, Ea=(92793,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = 28.59
G298 (kcal/mol) = -12.92

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CO(23); CH3CHO(75), CH4(19); CH3CHO(75)=CO(23)+CH4(19) 1.000e+00 0.000 0.000 PLOG/ 0.050000 5.100e+45 -9.850 89.018 / PLOG/ 0.100000 1.400e+45 -9.650 87.925 / PLOG/ 1.000000 1.900e+45 -9.430 89.415 / PLOG/ 10.000000 1.600e+45 -9.100 92.793 /

431.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.1	-1.2	+3.1	+4.9
log₁₀(k(10 bar)/[mole,m,s])	-16.8	-1.1	+3.4	+5.3

PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(7.3e+45,'s^-1'), n=-10.04, Ea=(78785,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+45,'s^-1'), n=-9.86, Ea=(78884,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+46,'s^-1'), n=-9.76, Ea=(81964,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+45,'s^-1'), n=-9.35, Ea=(84645,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 9.92
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = 9.19

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), C2H4O(83); CH3CHO(75)=C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.050000 7.300e+45 -10.040 78.785 / PLOG/ 0.100000 2.900e+45 -9.860 78.884 / PLOG/ 1.000000 1.100e+46 -9.760 81.964 / PLOG/ 10.000000 2.800e+45 -9.350 84.645 /

432.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.6	+7.1	+7.5

Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(1219,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.84
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -16.23

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); H(32), H2(17); H(32)+CH3CHO(75)=H2(17)+CH3CO(82) 1.300000e+05 2.580 1.219

433.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.6	+6.5	+7.1

Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3.1, Ea=(5203,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -10.11

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); H(32), H2(17); H(32)+CH3CHO(75)=H2(17)+CH2CHO(80) 2.700000e+03 3.100 5.203

434.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.4	+6.5	+6.6

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.45
S298 (cal/mol*K) = 6.30
G298 (kcal/mol) = -15.32

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); O(30), OH(33); O(30)+CH3CHO(75)=OH(33)+CH3CO(82) 5.800000e+12 0.000 1.808

435.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+6.1	+7.0	+7.6

Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2.8, Ea=(5800,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -9.20

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); O(30), OH(33); O(30)+CH3CHO(75)=OH(33)+CH2CHO(80) 9.000000e+04 2.800 5.800

436.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.6	+6.5

Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-709,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.40
S298 (cal/mol*K) = 1.96
G298 (kcal/mol) = -29.99

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); OH(33), H2O(3); OH(33)+CH3CHO(75)=H2O(3)+CH3CO(82) 2.800000e+12 0.000 -0.709

437.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.8	+7.2	+7.3

Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5313,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.89
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -23.86

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); OH(33), H2O(3); OH(33)+CH3CHO(75)=H2O(3)+CH2CHO(80) 8.500000e+13 0.000 5.313

438.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.7	+4.9	+5.5

Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(16293,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.83
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = 1.21

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); HO2(53), H2O2(54); HO2(53)+CH3CHO(75)=H2O2(54)+CH3CO(82) 1.700000e+13 0.000 16.293

439.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+2.0	+3.7	+4.5

Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.34
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = 7.33

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); HO2(53), H2O2(54); HO2(53)+CH3CHO(75)=H2O2(54)+CH2CHO(80) 1.100000e+13 0.000 23.248

440.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-1.6	+1.5	+3.2

Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37554,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 40.11
S298 (cal/mol*K) = 6.49
G298 (kcal/mol) = 38.17

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); O2(2), HO2(53); O2(2)+CH3CHO(75)=HO2(53)+CH3CO(82) 1.200000e+05 2.500 37.554

441.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.4	-4.0	-0.0	+2.0

Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.9, Ea=(49548,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 45.62
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 44.30

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); O2(2), HO2(53); O2(2)+CH3CHO(75)=HO2(53)+CH2CHO(80) 1.500000e+07 1.900 49.548

442.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.8	+6.0	+6.9

Arrhenius(A=(3.5e-08,'cm^3/(mol*s)'), n=6.21, Ea=(1629,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.71
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -15.36

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); CH3(55), CH4(19); CH3(55)+CH3CHO(75)=CH4(19)+CH3CO(82) 3.500000e-08 6.210 1.629

443.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+1.3	+2.7	+3.5

Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=3.44, Ea=(10384,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.20
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -9.23

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); CH3(55), CH4(19); CH3(55)+CH3CHO(75)=CH4(19)+CH2CHO(80) 1.800000e-01 3.440 10.384

444.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+4.3	+4.6	+4.7

Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(2981,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.83
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -16.95

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); CH3O(62), CH3OH(60); CH3O(62)+CH3CHO(75)=CH3OH(60)+CH3CO(82) 1.000000e+11 0.000 2.981

445.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+3.5	+4.0	+4.3

Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.32
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -10.83

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); CH3O(62), CH3OH(60); CH3O(62)+CH3CHO(75)=CH3OH(60)+CH2CHO(80) 1.200000e+11 0.000 7.100

446.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.7	+4.9	+5.5

Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(16293,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.24
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = 3.44

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); CH3OO(64), CH3OOH(70); CH3OO(64)+CH3CHO(75)=CH3OOH(70)+CH3CO(82) 1.700000e+13 0.000 16.293

447.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+2.0	+3.7	+4.5

Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 8.75
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = 9.56

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); CH3OO(64), CH3OOH(70); CH3OO(64)+CH3CHO(75)=CH3OOH(70)+CH2CHO(80) 1.100000e+13 0.000 23.248

448.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.4	-0.5	+2.1	+3.5

Arrhenius(A=(0.2,'cm^3/(mol*s)'), n=3.96, Ea=(25990,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.99
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -14.57

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH2CHO(80); C2H3(67), C2H4(59); C2H3(67)+CH3CHO(75)=CH2CHO(80)+C2H4(59) 2.000000e-01 3.960 25.990

449.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+0.4	+2.3	+3.3

Arrhenius(A=(0.16,'cm^3/(mol*s)'), n=3.62, Ea=(16810,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -20.70

! Library reaction: NOx2018 ! Flux pairs: CH3CHO(75), CH3CO(82); C2H3(67), C2H4(59); C2H3(67)+CH3CHO(75)=CH3CO(82)+C2H4(59) 1.600000e-01 3.620 16.810

450.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.6	-1.8	+3.4	+6.1

Arrhenius(A=(1.8e+13,'s^-1'), n=0.2, Ea=(71780,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 67.73
S298 (cal/mol*K) = 31.23
G298 (kcal/mol) = 58.42

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), H(32); cC2H4O(79), CH2CHO(80); cC2H4O(79)=H(32)+CH2CHO(80) 1.800000e+13 0.200 71.780

451.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.2	+1.4	+6.0	+8.3

Arrhenius(A=(5.6e+13,'s^-1'), n=0.4, Ea=(61880,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 57.75
S298 (cal/mol*K) = 40.65
G298 (kcal/mol) = 45.64

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), HCO(45); cC2H4O(79), CH3(55); cC2H4O(79)=HCO(45)+CH3(55) 5.600000e+13 0.400 61.880

452.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.5	-0.1	+4.7	+7.1

Arrhenius(A=(2.4e+13,'s^-1'), n=0.25, Ea=(65310,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 62.22
S298 (cal/mol*K) = 33.29
G298 (kcal/mol) = 52.30

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), H(32); cC2H4O(79), CH3CO(82); cC2H4O(79)=H(32)+CH3CO(82) 2.400000e+13 0.250 65.310

453.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-1.8	+2.7	+5.0

Arrhenius(A=(3.6e+12,'s^-1'), n=-0.2, Ea=(63030,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.97
S298 (cal/mol*K) = 33.28
G298 (kcal/mol) = -8.95

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), H2(17); cC2H4O(79), CH2CO(65); cC2H4O(79)=H2(17)+CH2CO(65) 3.600000e+12 -0.200 63.030

454.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.8	+0.1	+3.4	+5.0

Arrhenius(A=(3.2e+12,'s^-1'), n=-0.75, Ea=(46424,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.14
S298 (cal/mol*K) = 5.04
G298 (kcal/mol) = -28.64

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), CH3CHO(75); cC2H4O(79)=CH3CHO(75) 3.200000e+12 -0.750 46.424

455.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-2.1	+2.9	+5.5

Arrhenius(A=(7.6e+12,'s^-1'), n=0.06, Ea=(69530,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.31
S298 (cal/mol*K) = 34.85
G298 (kcal/mol) = -1.07

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), H2O(3); cC2H4O(79), C2H2(68); cC2H4O(79)=H2O(3)+C2H2(68) 7.600000e+12 0.060 69.530

456.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+5.4	+6.2	+6.6

Arrhenius(A=(5.6e+13,'cm^3/(mol*s)'), n=0, Ea=(10950,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.14
S298 (cal/mol*K) = 5.04
G298 (kcal/mol) = -28.64

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), CH3CHO(75); H(32), H(32); H(32)+cC2H4O(79)=H(32)+CH3CHO(75) 5.600000e+13 0.000 10.950

457.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.5	+6.1	+6.4

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8310,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.21
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -2.04

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), cC2H3O(96); H(32), H2(17); H(32)+cC2H4O(79)=H2(17)+cC2H3O(96) 2.000000e+13 0.000 8.310

458.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+2.6	+3.0	+3.2

Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.29
S298 (cal/mol*K) = 15.48
G298 (kcal/mol) = -30.90

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), C2H3(67); H(32), H2O(3); H(32)+cC2H4O(79)=H2O(3)+C2H3(67) 5.000000e+09 0.000 5.000

459.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+3.9	+4.2	+4.4

Arrhenius(A=(9.5e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.39
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = -21.61

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), C2H4(59); H(32), OH(33); H(32)+cC2H4O(79)=OH(33)+C2H4(59) 9.500000e+10 0.000 5.000

460.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.1	+5.5	+5.7

Arrhenius(A=(1.9e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.19
S298 (cal/mol*K) = 7.78
G298 (kcal/mol) = -1.13

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), cC2H3O(96); O(30), OH(33); O(30)+cC2H4O(79)=OH(33)+cC2H3O(96) 1.900000e+12 0.000 5.250

461.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.5	+6.7	+6.9

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.77
S298 (cal/mol*K) = 3.43
G298 (kcal/mol) = -15.79

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), cC2H3O(96); OH(33), H2O(3); OH(33)+cC2H4O(79)=H2O(3)+cC2H3O(96) 1.800000e+13 0.000 3.610

462.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.8	+2.9	+4.1	+4.7

Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.46
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 15.40

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), cC2H3O(96); HO2(53), H2O2(54); HO2(53)+cC2H4O(79)=H2O2(54)+cC2H3O(96) 4.000000e+12 0.000 17.000

463.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.3	-5.8	-1.4	+0.9

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(61500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 54.74
S298 (cal/mol*K) = 7.96
G298 (kcal/mol) = 52.37

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), cC2H3O(96); O2(2), HO2(53); O2(2)+cC2H4O(79)=HO2(53)+cC2H3O(96) 4.000000e+13 0.000 61.500

464.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.5	+4.3	+4.7

Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.07
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -1.16

! Library reaction: NOx2018 ! Flux pairs: cC2H4O(79), cC2H3O(96); CH3(55), CH4(19); CH3(55)+cC2H4O(79)=CH4(19)+cC2H3O(96) 1.100000e+12 0.000 11.830

465.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.8	+5.9	+6.5

Arrhenius(A=(1500,'cm^3/(mol*s)'), n=3.077, Ea=(7230,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.25
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -19.30

! Library reaction: NOx2018 ! Flux pairs: C2H4O(83), CH2CHO(80); H(32), H2(17); H(32)+C2H4O(83)=H2(17)+CH2CHO(80) 1.500000e+03 3.077 7.230

466.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+4.2	+5.6	+6.4

Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=2.03, Ea=(15180,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.90
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = 9.57

! Library reaction: NOx2018 ! Flux pairs: C2H4O(83), CHCHOH(90); H(32), H2(17); H(32)+C2H4O(83)=H2(17)+CHCHOH(90) 2.500000e+07 2.030 15.180

467.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.6	+6.9	+7.1

MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+12,'cm^3/(mol*s)'), n=0, Ea=(1494,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6855,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = 6.38
G298 (kcal/mol) = -25.48

! Library reaction: NOx2018 O(30)+C2H4O(83)=HCO(45)+CH2OH(61) 3.900000e+12 0.000 1.494 DUPLICATE ! Library reaction: NOx2018 O(30)+C2H4O(83)=HCO(45)+CH2OH(61) 6.200000e+13 0.000 6.855 DUPLICATE

468.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+4.6	+6.0	+6.6

MultiArrhenius(arrhenius=[Arrhenius(A=(3.7e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(26782,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+22,'cm^3/(mol*s)'), n=-2.473, Ea=(21421,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -7.81
S298 (cal/mol*K) = 28.79
G298 (kcal/mol) = -16.39

! Library reaction: NOx2018 O(30)+C2H4O(83)=H(32)+CO(23)+CH2OH(61) 3.700000e+23 -2.473 26.782 DUPLICATE ! Library reaction: NOx2018 O(30)+C2H4O(83)=H(32)+CO(23)+CH2OH(61) 2.300000e+22 -2.473 21.421 DUPLICATE

469.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+6.2	+6.9	+7.3

Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=2, Ea=(4400,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.86
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -18.39

! Library reaction: NOx2018 ! Flux pairs: C2H4O(83), CH2CHO(80); O(30), OH(33); O(30)+C2H4O(83)=OH(33)+CH2CHO(80) 1.600000e+07 2.000 4.400

470.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.9	+6.6	+7.1

Arrhenius(A=(0.13,'cm^3/(mol*s)'), n=4.2, Ea=(-860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.65
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = -4.18

! Library reaction: NOx2018 ! Flux pairs: C2H4O(83), CHCHOH(90); OH(33), H2O(3); OH(33)+C2H4O(83)=H2O(3)+CHCHOH(90) 1.300000e-01 4.200 -0.860

471.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.1	+6.5	+6.8

MultiArrhenius(arrhenius=[Arrhenius(A=(2400,'cm^3/(mol*s)'), n=2.82, Ea=(-691,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.9e+07,'cm^3/(mol*s)'), n=1.18, Ea=(-303,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -33.81
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -33.05

! Library reaction: NOx2018 OH(33)+C2H4O(83)=H2O(3)+CH2CHO(80) 2.400000e+03 2.820 -0.691 DUPLICATE ! Library reaction: NOx2018 OH(33)+C2H4O(83)=H2O(3)+CH2CHO(80) 7.900000e+07 1.180 -0.303 DUPLICATE

472.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+2.6	+3.8	+4.4

Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(16293,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.58
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -1.86

! Library reaction: NOx2018 ! Flux pairs: C2H4O(83), CH2CHO(80); HO2(53), H2O2(54); HO2(53)+C2H4O(83)=H2O2(54)+CH2CHO(80) 1.600000e+12 0.000 16.293

473.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.7	+3.5	+3.9

Arrhenius(A=(150000,'cm^3/(mol*s)'), n=1.67, Ea=(6810,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.92
S298 (cal/mol*K) = -2.44
G298 (kcal/mol) = -9.19

! Library reaction: NOx2018 ! Flux pairs: C2H4O(83), CH3CHO(75); HO2(53), HO2(53); HO2(53)+C2H4O(83)=HO2(53)+CH3CHO(75) 1.500000e+05 1.670 6.810

474.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	-1.6	+1.5	+3.1

MultiArrhenius(arrhenius=[Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.8, Ea=(39000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-2.1e+17,'cm^3/(mol*s)'), n=-0.673, Ea=(58927,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 22.39
S298 (cal/mol*K) = 33.85
G298 (kcal/mol) = 12.30

! Library reaction: NOx2018 O2(2)+C2H4O(83)=>OH(33)+HCO(45)+CH2O(43) 3.500000e+07 1.800 39.000 DUPLICATE ! Library reaction: NOx2018 O2(2)+C2H4O(83)=>OH(33)+HCO(45)+CH2O(43) -2.100000e+17 -0.673 58.927 DUPLICATE

475.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.0	+1.3	+4.0	+5.1
log₁₀(k(10 bar)/[mole,m,s])	-7.3	+2.3	+5.0	+6.1

PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.4e+29,'s^-1'), n=-6.153, Ea=(51383,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+31,'s^-1'), n=-6.153, Ea=(51383,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+32,'s^-1'), n=-6.168, Ea=(52239,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+29,'s^-1'), n=-5.057, Ea=(52377,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 42.20
S298 (cal/mol*K) = 24.24
G298 (kcal/mol) = 34.97

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), H(32); CHCHOH(90), HCCOH(89); CHCHOH(90)=H(32)+HCCOH(89) 1.000e+00 0.000 0.000 PLOG/ 0.040000 4.400e+29 -6.153 51.383 / PLOG/ 1.000000 1.100e+31 -6.153 51.383 / PLOG/ 10.000000 1.500e+32 -6.168 52.239 / PLOG/ 100.000000 5.500e+29 -5.057 52.377 /

476.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.16
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -28.87

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), CH2CHO(80); H(32), H(32); H(32)+CHCHOH(90)=H(32)+CH2CHO(80) 5.000000e+13 0.000 0.000

477.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.01
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -62.20

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), HCCOH(89); H(32), H2(17); H(32)+CHCHOH(90)=H2(17)+HCCOH(89) 4.500000e+13 0.000 0.000

478.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -90.36
S298 (cal/mol*K) = -8.77
G298 (kcal/mol) = -87.75

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), OCHCHO(87); O(30), H(32); O(30)+CHCHOH(90)=H(32)+OCHCHO(87) 5.000000e+13 0.000 0.000

479.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -76.57
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -75.96

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), HCCOH(89); OH(33), H2O(3); OH(33)+CHCHOH(90)=H2O(3)+HCCOH(89) 2.000000e+13 0.000 0.000

480.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-187,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.03
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = -73.21

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), OCHCHO(87); O2(2), OH(33); O2(2)+CHCHOH(90)=OH(33)+OCHCHO(87) 1.800000e+12 0.000 -0.187

481.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.2

MultiArrhenius(arrhenius=[Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-187,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -112.63
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = -112.61

! Library reaction: NOx2018 O2(2)+CHCHOH(90)=HCO(45)+HOCHO(73) 3.300000e+12 0.000 0.000 DUPLICATE ! Library reaction: NOx2018 O2(2)+CHCHOH(90)=HCO(45)+HOCHO(73) -1.800000e+12 0.000 -0.187 DUPLICATE

482.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+4.1	+5.2	+5.6

Arrhenius(A=(1.1e+22,'cm^3/(mol*s)'), n=-2.498, Ea=(20266,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -96.86
S298 (cal/mol*K) = 22.32
G298 (kcal/mol) = -103.51

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), HOCHO(73); O2(2), H(32); O2(2), CO(23); O2(2)+CHCHOH(90)=H(32)+CO(23)+HOCHO(73) 1.100000e+22 -2.498 20.266

483.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.9	+5.8	+6.2

MultiArrhenius(arrhenius=[Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-3.2e+13,'cm^3/(mol*s)'), n=0.337, Ea=(25787,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = -26.49

! Library reaction: NOx2018 CH2O(43)+CHCHOH(90)=HCO(45)+C2H4O(83) 5.400000e+03 2.810 5.860 DUPLICATE ! Library reaction: NOx2018 CH2O(43)+CHCHOH(90)=HCO(45)+C2H4O(83) -3.200000e+13 0.337 25.787 DUPLICATE

484.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+2.9	+4.8	+5.8

Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0.337, Ea=(25787,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.91
S298 (cal/mol*K) = 25.09
G298 (kcal/mol) = -17.39

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), C2H4O(83); CH2O(43), H(32); CH2O(43), CO(23); CH2O(43)+CHCHOH(90)=H(32)+CO(23)+C2H4O(83) 3.200000e+13 0.337 25.787

485.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -98.34
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -97.65

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), C2H4O(83); HCO(45), CO(23); HCO(45)+CHCHOH(90)=CO(23)+C2H4O(83) 9.000000e+13 0.000 0.000

486.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.87
S298 (cal/mol*K) = -5.19
G298 (kcal/mol) = -61.33

! Library reaction: NOx2018 ! Flux pairs: CHCHOH(90), HCCOH(89); CH3(55), CH4(19); CH3(55)+CHCHOH(90)=CH4(19)+HCCOH(89) 2.100000e+13 0.000 0.000

487.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+8.0	+7.8	+7.5

Arrhenius(A=(8.7e+31,'s^-1'), n=-6.9, Ea=(14994,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.26
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -36.71

! Library reaction: NOx2018 ! Flux pairs: cC2H3O(96), CH2CHO(80); cC2H3O(96)=CH2CHO(80) 8.700000e+31 -6.900 14.994

488.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+10.5	+11.5	+12.1

Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(14863,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.18
S298 (cal/mol*K) = 27.16
G298 (kcal/mol) = -6.91

! Library reaction: NOx2018 ! Flux pairs: cC2H3O(96), H(32); cC2H3O(96), CH2CO(65); cC2H3O(96)=H(32)+CH2CO(65) 5.000000e+13 0.000 14.863

489.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+9.7	+10.8	+11.3

Arrhenius(A=(7.1e+12,'s^-1'), n=0, Ea=(14280,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.47
S298 (cal/mol*K) = 33.33
G298 (kcal/mol) = -40.40

! Library reaction: NOx2018 ! Flux pairs: cC2H3O(96), CO(23); cC2H3O(96), CH3(55); cC2H3O(96)=CO(23)+CH3(55) 7.100000e+12 0.000 14.280

490.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.8	+7.7	+8.4	+8.7
log₁₀(k(10 bar)/[mole,m,s])	+5.5	+8.5	+9.3	+9.6

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.9e+14,'s^-1'), n=-1.97, Ea=(14585,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+15,'s^-1'), n=-2, Ea=(14805,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+16,'s^-1'), n=-2.09, Ea=(15197,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+18,'s^-1'), n=-2.52, Ea=(16436,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.2e+19,'s^-1'), n=-2.55, Ea=(17263,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+20,'s^-1'), n=-2.32, Ea=(18012,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 11.30
S298 (cal/mol*K) = 29.76
G298 (kcal/mol) = 2.43

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CO(23); CH3CO(82), CH3(55); CH3CO(82)=CO(23)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.900e+14 -1.970 14.585 / PLOG/ 0.025000 2.400e+15 -2.000 14.805 / PLOG/ 0.100000 2.000e+16 -2.090 15.197 / PLOG/ 1.000000 6.500e+18 -2.520 16.436 / PLOG/ 10.000000 8.200e+19 -2.550 17.263 / PLOG/ 100.000000 1.300e+20 -2.320 18.012 /

491.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.6	+7.1	+7.4

Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.61, Ea=(2627,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -42.95
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -35.92

! Library reaction: NOx2018 ! Flux pairs: H(32), CH3CO(82); CH2CO(65), CH3CO(82); H(32)+CH2CO(65)=CH3CO(82) 2.300000e+08 1.610 2.627

492.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.2

MultiArrhenius(arrhenius=[Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-1.2e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -4.47
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -6.66

! Library reaction: NOx2018 H(32)+CH3CO(82)=HCO(45)+CH3(55) 2.100000e+13 0.000 0.000 DUPLICATE ! Library reaction: NOx2018 H(32)+CH3CO(82)=HCO(45)+CH3(55) -1.200000e+23 -2.473 19.927 DUPLICATE

493.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+5.3	+6.3	+6.7

Arrhenius(A=(1.2e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 11.30
S298 (cal/mol*K) = 29.76
G298 (kcal/mol) = 2.43

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CO(23); H(32), H(32); H(32), CH3(55); H(32)+CH3CO(82)=H(32)+CO(23)+CH3(55) 1.200000e+23 -2.473 19.927

494.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -61.25

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CH2CO(65); H(32), H2(17); H(32)+CH3CO(82)=H2(17)+CH2CO(65) 1.200000e+13 0.000 0.000

495.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -115.87
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -114.43

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CO2(21); O(30), CH3(55); O(30)+CH3CO(82)=CO2(21)+CH3(55) 1.600000e+14 0.000 0.000

496.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -59.85
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -60.34

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CH2CO(65); O(30), OH(33); O(30)+CH3CO(82)=OH(33)+CH2CO(65) 5.300000e+13 0.000 0.000

497.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.81
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -75.00

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CH2CO(65); OH(33), H2O(3); OH(33)+CH3CO(82)=H2O(3)+CH2CO(65) 1.200000e+13 0.000 0.000

498.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+5.5	+4.7	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.0	+5.4	+4.9

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(3.6e+31,'cm^3/(mol*s)'), n=-4.769, Ea=(2188,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+34,'cm^3/(mol*s)'), n=-7.21, Ea=(6060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+31,'cm^3/(mol*s)'), n=-6.087, Ea=(6541,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -36.14
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -25.06

! Library reaction: NOx2018 ! Flux pairs: O2(2), C2H3O3(97); CH3CO(82), C2H3O3(97); O2(2)+CH3CO(82)=C2H3O3(97) 1.000e+00 0.000 0.000 PLOG/ 0.100000 3.600e+31 -4.769 2.188 / PLOG/ 1.000000 2.800e+34 -7.210 6.060 / PLOG/ 10.000000 4.900e+31 -6.087 6.541 /

499.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.4	+5.4	+5.8	+6.0
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+5.2	+5.7	+6.0

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.3e+08,'cm^3/(mol*s)'), n=1.986, Ea=(228,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0.544, Ea=(3721,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.7e+13,'cm^3/(mol*s)'), n=-0.335, Ea=(7510,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -6.30
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -6.84

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CH2CO(65); O2(2), HO2(53); O2(2)+CH3CO(82)=HO2(53)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.300e+08 1.986 0.228 / PLOG/ 1.000000 3.600e+10 0.544 3.721 / PLOG/ 10.000000 7.700e+13 -0.335 7.510 /

500.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.1	+5.3	+5.0	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+4.0	+4.9	+4.9	+4.8

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(5.1e+22,'cm^3/(mol*s)'), n=-3.524, Ea=(3255,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+23,'cm^3/(mol*s)'), n=-3.712, Ea=(5895,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+22,'cm^3/(mol*s)'), n=-3.303, Ea=(8598,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -41.28
S298 (cal/mol*K) = 30.45
G298 (kcal/mol) = -50.36

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CH2O(43); O2(2), OH(33); O2(2), CO(23); O2(2)+CH3CO(82)=OH(33)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.100000 5.100e+22 -3.524 3.255 / PLOG/ 1.000000 4.900e+23 -3.712 5.895 / PLOG/ 10.000000 4.800e+22 -3.303 8.598 /

501.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.15
S298 (cal/mol*K) = -8.35
G298 (kcal/mol) = -76.66

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), C2H6(74); CH3(55), CO(23); CH3(55)+CH3CO(82)=CO(23)+C2H6(74) 3.300000e+13 0.000 0.000

502.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.11
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = -60.37

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CH2CO(65); CH3(55), CH4(19); CH3(55)+CH3CO(82)=CH4(19)+CH2CO(65) 5.300000e+13 0.000 0.000

503.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.78
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = -61.81

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CO2(21); CH3OO(64), CH3(55); CH3OO(64), CH3O(62); CH3OO(64)+CH3CO(82)=CO2(21)+CH3(55)+CH3O(62) 2.400000e+13 0.000 0.000

504.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.2	+3.6	+6.0	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-5.3	+4.2	+6.8	+7.9

PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.4e+25,'s^-1'), n=-4.8, Ea=(43424,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+30,'s^-1'), n=-5.86, Ea=(46114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+34,'s^-1'), n=-6.57, Ea=(49454,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+36,'s^-1'), n=-6.92, Ea=(52979,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+36,'s^-1'), n=-6.48, Ea=(55191,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 37.44
S298 (cal/mol*K) = 25.66
G298 (kcal/mol) = 29.80

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), H(32); CH2CHO(80), CH2CO(65); CH2CHO(80)=H(32)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.400e+25 -4.800 43.424 / PLOG/ 0.100000 2.400e+30 -5.860 46.114 / PLOG/ 1.000000 1.300e+34 -6.570 49.454 / PLOG/ 10.000000 3.500e+36 -6.920 52.979 / PLOG/ 100.000000 1.200e+36 -6.480 55.191 /

505.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.4	+3.9	+6.1	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-4.6	+4.2	+6.6	+7.6

PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+30,'s^-1'), n=-6.07, Ea=(41332,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+31,'s^-1'), n=-6.27, Ea=(42478,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+32,'s^-1'), n=-6.57, Ea=(44282,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+34,'s^-1'), n=-6.87, Ea=(47191,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+35,'s^-1'), n=-6.76, Ea=(49548,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+33,'s^-1'), n=-5.97, Ea=(50448,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = 31.83
G298 (kcal/mol) = -3.69

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CO(23); CH2CHO(80), CH3(55); CH2CHO(80)=CO(23)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e+30 -6.070 41.332 / PLOG/ 0.025000 1.500e+31 -6.270 42.478 / PLOG/ 0.100000 6.400e+32 -6.570 44.282 / PLOG/ 1.000000 6.500e+34 -6.870 47.191 / PLOG/ 10.000000 2.200e+35 -6.760 49.548 / PLOG/ 100.000000 2.200e+33 -5.970 50.448 /

506.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.7	+7.7	+7.8	+7.7
log₁₀(k(10 bar)/[mole,m,s])	+5.6	+7.4	+7.7	+7.7

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5e+20,'cm^3/(mol*s)'), n=-2.063, Ea=(3994,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+21,'cm^3/(mol*s)'), n=-2.371, Ea=(4936,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+33,'cm^3/(mol*s)'), n=-5.363, Ea=(17064,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+40,'cm^3/(mol*s)'), n=-7.368, Ea=(24518,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+32,'cm^3/(mol*s)'), n=-4.93, Ea=(22682,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3e+28,'cm^3/(mol*s)'), n=-4.169, Ea=(12362,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+29,'cm^3/(mol*s)'), n=-4.477, Ea=(13304,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+27,'cm^3/(mol*s)'), n=-3.851, Ea=(9085,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+28,'cm^3/(mol*s)'), n=-4.075, Ea=(13264,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.97e+24,'cm^3/(mol*s)'), n=-2.822, Ea=(14304.9,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = 9.42
G298 (kcal/mol) = -12.79

! Library reaction: NOx2018 H(32)+CH2CHO(80)=HCO(45)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.000e+20 -2.063 3.994 / PLOG/ 0.100000 6.500e+21 -2.371 4.936 / PLOG/ 1.000000 1.000e+33 -5.363 17.064 / PLOG/ 10.000000 1.800e+40 -7.368 24.518 / PLOG/ 100.000000 1.200e+32 -4.930 22.682 / DUPLICATE ! Library reaction: NOx2018 H(32)+CH2CHO(80)=HCO(45)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.000e+28 -4.169 12.362 / PLOG/ 0.100000 4.000e+29 -4.477 13.304 / PLOG/ 1.000000 1.200e+27 -3.851 9.085 / PLOG/ 10.000000 2.700e+28 -4.075 13.264 / PLOG/ 100.000000 1.970e+24 -2.822 14.305 / DUPLICATE

507.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.1	+5.7	+6.9	+7.3
log₁₀(k(10 bar)/[mole,m,s])	+0.0	+5.4	+6.8	+7.3

PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+27,'cm^3/(mol*s)'), n=-3.408, Ea=(23047,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+28,'cm^3/(mol*s)'), n=-3.716, Ea=(23989,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+32,'cm^3/(mol*s)'), n=-4.773, Ea=(27620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+35,'cm^3/(mol*s)'), n=-5.573, Ea=(32381,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+30,'cm^3/(mol*s)'), n=-4.166, Ea=(33356,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = 31.83
G298 (kcal/mol) = -3.69

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CO(23); H(32), H(32); H(32), CH3(55); H(32)+CH2CHO(80)=H(32)+CO(23)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.100e+27 -3.408 23.047 / PLOG/ 0.100000 1.500e+28 -3.716 23.989 / PLOG/ 1.000000 1.100e+32 -4.773 27.620 / PLOG/ 10.000000 1.700e+35 -5.573 32.381 / PLOG/ 100.000000 4.500e+30 -4.166 33.356 /

508.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.3	+6.7	+7.1	+7.2
log₁₀(k(10 bar)/[mole,m,s])	+4.3	+6.5	+7.1	+7.3

PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0.05139, Ea=(4301,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+13,'cm^3/(mol*s)'), n=0.02101, Ea=(4392,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+14,'cm^3/(mol*s)'), n=-0.21686, Ea=(5113,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+17,'cm^3/(mol*s)'), n=-1.15762, Ea=(8193,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.27331, Ea=(13261,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+19,'cm^3/(mol*s)'), n=-1.50969, Ea=(15534,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -6.12

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH3CO(82); H(32), H(32); H(32)+CH2CHO(80)=H(32)+CH3CO(82) 1.000e+00 0.000 0.000 PLOG/ 0.001000 3.600e+13 0.051 4.301 / PLOG/ 0.010000 4.600e+13 0.021 4.392 / PLOG/ 0.100000 3.400e+14 -0.217 5.113 / PLOG/ 1.000000 9.200e+17 -1.158 8.193 / PLOG/ 10.000000 1.600e+22 -2.273 13.261 / PLOG/ 100.000000 8.100e+19 -1.510 15.534 /

509.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -78.89
S298 (cal/mol*K) = 4.10
G298 (kcal/mol) = -80.11

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2O(43); O(30), HCO(45); O(30)+CH2CHO(80)=HCO(45)+CH2O(43) 5.000000e+13 0.000 0.000

510.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+5.7	+6.7	+7.1

Arrhenius(A=(3e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.12
S298 (cal/mol*K) = 26.51
G298 (kcal/mol) = -71.02

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2O(43); O(30), H(32); O(30), CO(23); O(30)+CH2CHO(80)=H(32)+CO(23)+CH2O(43) 3.000000e+23 -2.473 19.927

511.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.32
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -81.13

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2CO(65); OH(33), H2O(3); OH(33)+CH2CHO(80)=H2O(3)+CH2CO(65) 2.000000e+13 0.000 0.000

512.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.73
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -7.09

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2OH(61); OH(33), HCO(45); OH(33)+CH2CHO(80)=HCO(45)+CH2OH(61) 1.000000e+13 0.000 0.000

513.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+5.0	+6.0	+6.4

Arrhenius(A=(6e+22,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.04
S298 (cal/mol*K) = 26.99
G298 (kcal/mol) = 2.00

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2OH(61); OH(33), H(32); OH(33), CO(23); OH(33)+CH2CHO(80)=H(32)+CO(23)+CH2OH(61) 6.000000e+22 -2.473 19.927

514.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.31
S298 (cal/mol*K) = 31.87
G298 (kcal/mol) = -22.81

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2O(43); HO2(53), OH(33); HO2(53), HCO(45); HO2(53)+CH2CHO(80)=OH(33)+HCO(45)+CH2O(43) 3.100000e+13 0.000 0.000

515.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+4.8	+4.8	+4.8

Arrhenius(A=(7e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = 32.51
G298 (kcal/mol) = -56.48

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2O(43); O2(2), OH(33); O2(2), CO(23); O2(2)+CH2CHO(80)=OH(33)+CO(23)+CH2O(43) 7.000000e+10 0.000 0.000

516.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.32
S298 (cal/mol*K) = -3.95
G298 (kcal/mol) = -73.14

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), C2H4(59); CH2(56), HCO(45); CH2(56)+CH2CHO(80)=HCO(45)+C2H4(59) 5.000000e+13 0.000 0.000

517.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+5.7	+6.7	+7.1

Arrhenius(A=(3e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.54
S298 (cal/mol*K) = 18.46
G298 (kcal/mol) = -64.04

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), C2H4(59); CH2(56), H(32); CH2(56), CO(23); CH2(56)+CH2CHO(80)=H(32)+CO(23)+C2H4(59) 3.000000e+23 -2.473 19.927

518.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.47
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -65.21

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), C2H3(67); CH(58), HCO(45); CH(58)+CH2CHO(80)=HCO(45)+C2H3(67) 1.000000e+14 0.000 0.000

519.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+6.0	+7.0	+7.4

Arrhenius(A=(6e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(19927,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.70
S298 (cal/mol*K) = 24.88
G298 (kcal/mol) = -56.11

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), C2H3(67); CH(58), H(32); CH(58), CO(23); CH(58)+CH2CHO(80)=H(32)+CO(23)+C2H3(67) 6.000000e+23 -2.473 19.927

520.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.38
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -72.56

! Library reaction: NOx2018 ! Flux pairs: CHCHO(86), CH2CO(65); H(32), H(32); H(32)+CHCHO(86)=H(32)+CH2CO(65) 1.000000e+14 0.000 0.000

521.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.4	+6.5	+6.6

Arrhenius(A=(2.1e+09,'cm^3/(mol*s)'), n=0.9929, Ea=(-269,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -93.56
S298 (cal/mol*K) = 18.85
G298 (kcal/mol) = -99.18

! Library reaction: NOx2018 ! Flux pairs: CHCHO(86), CO2(21); O2(2), H(32); O2(2), HCO(45); O2(2)+CHCHO(86)=H(32)+CO2(21)+HCO(45) 2.100000e+09 0.993 -0.269

522.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+7.0	+7.6	+7.9

Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4202, Ea=(1604,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.89
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -50.43

! Library reaction: NOx2018 ! Flux pairs: CHCHO(86), OCHCHO(87); O2(2), O(30); O2(2)+CHCHO(86)=O(30)+OCHCHO(87) 1.300000e+06 2.420 1.604

523.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.9	+5.1	+4.7	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+5.7	+5.4	+5.1

Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={Molecule(smiles="O"): 6, Molecule(smiles="N#N"): 1, Molecule(smiles="[Ar]"): 0.7})

H298 (kcal/mol) = -78.86
S298 (cal/mol*K) = -33.75
G298 (kcal/mol) = -68.81

! Library reaction: NOx2018 ! Flux pairs: CO(23), CH2CO(65); CH2(56), CH2CO(65); CO(23)+CH2(56)(+M)=CH2CO(65)(+M) 8.100e+11 0.500 4.510 AR(52)/0.70/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.907e-01 275 1.23e+03 5.18e+03 /

524.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.6	+7.1	+7.4

Arrhenius(A=(7.8e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2780,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.65
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = -33.49

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), CO(23); H(32), CH3(55); H(32)+CH2CO(65)=CO(23)+CH3(55) 7.800000e+08 1.450 2.780

525.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.3	+6.4	+7.0

Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=2, Ea=(10000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = 1.62

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), HCCO(88); H(32), H2(17); H(32)+CH2CO(65)=H2(17)+HCCO(88) 3.000000e+07 2.000 10.000

526.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.1	+6.1

Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.32
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -48.06

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), CO2(21); O(30), CH2(56); O(30)+CH2CO(65)=CO2(21)+CH2(56) 1.800000e+12 0.000 1.350

527.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.2	+6.1	+6.1

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.40
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = -27.80

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), CH2OH(61); OH(33), CO(23); OH(33)+CH2CO(65)=CO(23)+CH2OH(61) 1.000000e+12 0.000 -1.013

528.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.0	+6.0	+5.9

Arrhenius(A=(6.7e+11,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.02
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -54.08

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), CO2(21); OH(33), CH3(55); OH(33)+CH2CO(65)=CO2(21)+CH3(55) 6.700000e+11 0.000 -1.013

529.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.3	+6.9	+7.3

Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -12.13

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), HCCO(88); OH(33), H2O(3); OH(33)+CH2CO(65)=H2O(3)+HCCO(88) 1.000000e+07 2.000 3.000

530.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -104.97
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -103.25

! Library reaction: NOx2018 ! Flux pairs: CH2CO(65), C2H4(59); CH2(S)(57), CO(23); CH2(S)(57)+CH2CO(65)=CO(23)+C2H4(59) 1.600000e+14 0.000 0.000

531.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+7.3	+7.7	+8.0

Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=2, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.52
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = -32.42

! Library reaction: NOx2018 ! Flux pairs: HCCOH(89), HCCO(88); H(32), H2(17); H(32)+HCCOH(89)=H2(17)+HCCO(88) 3.000000e+07 2.000 1.000

532.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.8	+7.2	+7.5

Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.08
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -46.18

! Library reaction: NOx2018 ! Flux pairs: HCCOH(89), HCCO(88); OH(33), H2O(3); OH(33)+HCCOH(89)=H2O(3)+HCCO(88) 1.000000e+07 2.000 1.000

533.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.6	+5.7	+5.0	+4.5
log₁₀(k(10 bar)/[mole,m,s])	+7.2	+6.5	+5.8	+5.4

Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={Molecule(smiles="C"): 2, Molecule(smiles="O=C=O"): 2, Molecule(smiles="CC"): 3, Molecule(smiles="O"): 6, Molecule(smiles="[H][H]"): 2, Molecule(smiles="N#N"): 1, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[Ar]"): 0.7})

H298 (kcal/mol) = -73.28
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = -63.72

! Library reaction: NOx2018 ! Flux pairs: CO(23), HCCO(88); CH(58), HCCO(88); CO(23)+CH(58)(+M)=HCCO(88)(+M) 5.000e+13 0.000 0.000 CH4(19)/2.00/ CO2(21)/2.00/ C2H6(74)/3.00/ H2(17)/2.00/ CO(23)/1.50/ AR(52)/0.70/ LOW/ 2.700e+28 -3.740 1.936 / TROE/ 5.757e-01 237 1.65e+03 5.07e+03 /

534.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.75
S298 (cal/mol*K) = 6.13
G298 (kcal/mol) = -20.58

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO(23); H(32), CH2(S)(57); H(32)+HCCO(88)=CO(23)+CH2(S)(57) 1.500000e+14 0.000 0.000

535.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -102.96
S298 (cal/mol*K) = 24.48
G298 (kcal/mol) = -110.26

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO(23); O(30), H(32); O(30), CO(23); O(30)+HCCO(88)=H(32)+CO(23)+CO(23) 1.000000e+14 0.000 0.000

536.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.8	+6.3	+6.7

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.65, Ea=(1472,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.56
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -18.01

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), C2O(92); OH(33), H2O(3); OH(33)+HCCO(88)=H2O(3)+C2O(92) 1.400000e+04 2.650 1.472

537.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+3.6	+4.8	+5.5

Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=1.99, Ea=(11280,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.79
S298 (cal/mol*K) = -4.23
G298 (kcal/mol) = -2.53

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CH2CO(65); OH(33), O(30); OH(33)+HCCO(88)=O(30)+CH2CO(65) 1.300000e+06 1.990 11.280

538.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.7	+7.5	+7.4	+7.3
log₁₀(k(10 bar)/[mole,m,s])	+7.7	+7.6	+7.4	+7.3

PDepArrhenius(pressures=([1,10,100],'atm'), arrhenius=[Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=-0.935, Ea=(659,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+18,'cm^3/(mol*s)'), n=-1.392, Ea=(1395,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+18,'cm^3/(mol*s)'), n=-1.523, Ea=(1627,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -52.06
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = -51.51

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), HCOH(63); OH(33), CO(23); OH(33)+HCCO(88)=CO(23)+HCOH(63) 1.000e+00 0.000 0.000 PLOG/ 1.000000 3.000e+16 -0.935 0.659 / PLOG/ 10.000000 1.100e+18 -1.392 1.395 / PLOG/ 100.000000 3.200e+18 -1.523 1.627 /

539.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+7.3	+7.4	+7.4
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+7.1	+7.3	+7.4

PDepArrhenius(pressures=([1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.7e+19,'cm^3/(mol*s)'), n=-1.792, Ea=(5994,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+22,'cm^3/(mol*s)'), n=-2.475, Ea=(9163,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+24,'cm^3/(mol*s)'), n=-2.902, Ea=(10522,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -52.06
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = -51.51

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), HCOH(63); OH(33), CO(23); OH(33)+HCCO(88)=CO(23)+HCOH(63) 1.000e+00 0.000 0.000 PLOG/ 1.000000 8.700e+19 -1.792 5.994 / PLOG/ 10.000000 3.500e+22 -2.475 9.163 / PLOG/ 100.000000 1.300e+24 -2.902 10.522 / DUPLICATE

540.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.6	+7.6	+7.7

Arrhenius(A=(2.9e+12,'cm^3/(mol*s)'), n=0.37, Ea=(-24,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.06
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = -51.51

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), HCOH(63); OH(33), CO(23); OH(33)+HCCO(88)=CO(23)+HCOH(63) 2.900000e+12 0.370 -0.024

541.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.3	+7.1	+6.9	+6.7
log₁₀(k(10 bar)/[mole,m,s])	+4.8	+4.8	+4.7	+4.6

PDepArrhenius(pressures=([1,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+21,'cm^3/(mol*s)'), n=-2.459, Ea=(2528,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=0.11, Ea=(52,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -103.35

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CH2O(43); OH(33), CO(23); OH(33)+HCCO(88)=CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 1.000000 1.200e+21 -2.459 2.528 / PLOG/ 100.000000 1.100e+08 0.110 0.052 /

542.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+6.5	+6.8	+7.0
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+6.5	+6.8	+7.0

PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.41, Ea=(845,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.41, Ea=(845,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.41, Ea=(849,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.4, Ea=(917,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.2e+08,'cm^3/(mol*s)'), n=1.28, Ea=(1531,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -13.77
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = -11.34

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), OCHCO(98); OH(33), H(32); OH(33)+HCCO(88)=H(32)+OCHCO(98) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.600e+08 1.410 0.845 / PLOG/ 0.100000 2.600e+08 1.410 0.845 / PLOG/ 1.000000 2.600e+08 1.410 0.849 / PLOG/ 10.000000 3.000e+08 1.400 0.917 / PLOG/ 100.000000 8.200e+08 1.280 1.531 /

543.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+nan	+nan	+nan	+nan
log₁₀(k(10 bar)/[mole,m,s])	+7.5	+7.1	+6.5	+6.4

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.7e+15,'cm^3/(mol*s)'), n=-1.19, Ea=(-521,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+27,'cm^3/(mol*s)'), n=-5.023, Ea=(2468,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+91,'cm^3/(mol*s)'), n=-20.137, Ea=(114841,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(-7.4e+17,'cm^3/(mol*s)'), n=-1.92, Ea=(1686,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+21,'cm^3/(mol*s)'), n=-2.28, Ea=(16960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+65,'cm^3/(mol*s)'), n=-16.078, Ea=(19592,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1e+19,'cm^3/(mol*s)'), n=-2.08, Ea=(44,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(88,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+19,'cm^3/(mol*s)'), n=-2.3, Ea=(824,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+20,'cm^3/(mol*s)'), n=-2.34, Ea=(2421,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -52.10
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -50.58

! Library reaction: NOx2018 OH(33)+HCCO(88)=CO2(21)+CH2(56) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.700e+15 -1.190 -0.521 / PLOG/ 1.000000 7.200e+27 -5.023 2.468 / PLOG/ 10.000000 1.000e+91 -20.137 114.841 / DUPLICATE ! Library reaction: NOx2018 OH(33)+HCCO(88)=CO2(21)+CH2(56) 1.000e+00 0.000 0.000 PLOG/ 0.100000 -7.400e+17 -1.920 1.686 / PLOG/ 1.000000 1.100e+21 -2.280 16.960 / PLOG/ 10.000000 2.300e+65 -16.078 19.592 / DUPLICATE ! Library reaction: NOx2018 OH(33)+HCCO(88)=CO2(21)+CH2(56) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.000e+19 -2.080 0.044 / PLOG/ 0.100000 1.400e+19 -2.120 0.088 / PLOG/ 1.000000 7.100e+19 -2.300 0.824 / PLOG/ 10.000000 1.800e+20 -2.340 2.421 / DUPLICATE

544.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.0	+6.1	+6.1

Arrhenius(A=(4.9e+12,'cm^3/(mol*s)'), n=-0.142, Ea=(1150,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -111.01
S298 (cal/mol*K) = 17.82
G298 (kcal/mol) = -116.31

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO2(21); O2(2), H(32); O2(2), CO(23); O2(2)+HCCO(88)=H(32)+CO(23)+CO2(21) 4.900000e+12 -0.142 1.150

545.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+4.9	+5.0	+5.0

Arrhenius(A=(1.6e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(1020,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -86.64
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -95.72

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO(23); O2(2), OH(33); O2(2), CO(23); O2(2)+HCCO(88)=OH(33)+CO(23)+CO(23) 1.600000e+11 -0.020 1.020

546.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+4.8

Arrhenius(A=(220,'cm^3/(mol*s)'), n=2.69, Ea=(3540,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.40
S298 (cal/mol*K) = 30.03
G298 (kcal/mol) = -8.55

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), HCO(45); O2(2), O(30); O2(2), CO(23); O2(2)+HCCO(88)=O(30)+CO(23)+HCO(45) 2.200000e+02 2.690 3.540

547.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -91.72
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -91.00

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), C2H3(67); CH2(56), CO(23); CH2(56)+HCCO(88)=CO(23)+C2H3(67) 3.000000e+13 0.000 0.000

548.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -157.13
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -154.87

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), C2H2(68); CH(58), CO(23); CH(58)+HCCO(88)=CO(23)+C2H2(68) 5.000000e+13 0.000 0.000

549.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.85
S298 (cal/mol*K) = 24.51
G298 (kcal/mol) = -91.15

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), C2H2(68); HCCO(88), CO(23); HCCO(88), CO(23); HCCO(88)+HCCO(88)=CO(23)+CO(23)+C2H2(68) 1.000000e+13 0.000 0.000

550.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.6	+0.7	+3.8	+5.3
log₁₀(k(10 bar)/[mole,m,s])	-7.6	+1.7	+4.8	+6.3

ThirdBody(arrheniusLow=Arrhenius(A=(2e+15,'cm^3/(mol*s)'), n=0, Ea=(44200,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 54.05
S298 (cal/mol*K) = 26.90
G298 (kcal/mol) = 46.03

! Library reaction: NOx2018 ! Flux pairs: C2O(92), C(47); C2O(92), CO(23); C2O(92)+M=C(47)+CO(23)+M 2.000e+15 0.000 44.200

551.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.92
S298 (cal/mol*K) = 7.64
G298 (kcal/mol) = -29.20

! Library reaction: NOx2018 ! Flux pairs: C2O(92), CO(23); H(32), CH(58); H(32)+C2O(92)=CO(23)+CH(58) 1.300000e+13 0.000 0.000

552.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -203.17
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -203.18

! Library reaction: NOx2018 ! Flux pairs: C2O(92), CO(23); O(30), CO(23); O(30)+C2O(92)=CO(23)+CO(23) 5.200000e+13 0.000 0.000

553.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 21.98
G298 (kcal/mol) = -106.91

! Library reaction: NOx2018 ! Flux pairs: C2O(92), CO(23); OH(33), H(32); OH(33), CO(23); OH(33)+C2O(92)=H(32)+CO(23)+CO(23) 2.000000e+13 0.000 0.000

554.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.4	+6.6	+6.7

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.03
S298 (cal/mol*K) = 27.99
G298 (kcal/mol) = -92.37

! Library reaction: NOx2018 ! Flux pairs: C2O(92), CO(23); O2(2), O(30); O2(2), CO(23); O2(2)+C2O(92)=O(30)+CO(23)+CO(23) 1.000000e+13 0.000 2.600

555.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.4	+6.6	+6.7

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -211.21
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -209.23

! Library reaction: NOx2018 ! Flux pairs: C2O(92), CO2(21); O2(2), CO(23); O2(2)+C2O(92)=CO(23)+CO2(21) 1.000000e+13 0.000 2.600

556.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -90.57
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -91.58

! Library reaction: NOx2018 ! Flux pairs: C2O(92), C2(91); C(47), CO(23); C(47)+C2O(92)=CO(23)+C2(91) 1.000000e+14 0.000 0.000

557.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.5	+5.6	+7.4	+7.8
log₁₀(k(10 bar)/[mole,m,s])	-2.4	+6.1	+8.3	+9.1

PDepArrhenius(pressures=([0.1,1,100],'atm'), arrhenius=[Arrhenius(A=(6.1e+58,'s^-1'), n=-14.05, Ea=(54131,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+52,'s^-1'), n=-11.91, Ea=(53378,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+33,'s^-1'), n=-5.27, Ea=(48696,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 44.86
S298 (cal/mol*K) = 33.64
G298 (kcal/mol) = 34.83

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), OH(33); C2H6O2(99), C2H5O(76); C2H6O2(99)=OH(33)+C2H5O(76) 1.000e+00 0.000 0.000 PLOG/ 0.100000 6.100e+58 -14.050 54.131 / PLOG/ 1.000000 9.300e+52 -11.910 53.378 / PLOG/ 100.000000 1.400e+33 -5.270 48.696 /

558.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+4.4	+4.5	+4.6

Arrhenius(A=(6.5e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.93
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -7.88

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), S(100); H(32), H2(17); H(32)+C2H6O2(99)=H2(17)+S(100) 6.500000e+10 0.000 1.860

559.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.2	+4.4	+4.4

Arrhenius(A=(4.3e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -20.23
S298 (cal/mol*K) = 2.20
G298 (kcal/mol) = -20.88

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), C2H5O2(77); H(32), H2(17); H(32)+C2H6O2(99)=H2(17)+C2H5O2(77) 4.300000e+10 0.000 1.860

560.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+3.7	+3.8	+3.9

Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.90
S298 (cal/mol*K) = 7.35
G298 (kcal/mol) = -76.09

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), C2H5O(76); H(32), H2O(3); H(32)+C2H6O2(99)=H2O(3)+C2H5O(76) 1.200000e+10 0.000 1.860

561.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.2	+6.5	+6.7

Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.53
S298 (cal/mol*K) = 4.85
G298 (kcal/mol) = -6.98

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), S(100); O(30), OH(33); O(30)+C2H6O2(99)=OH(33)+S(100) 1.600000e+13 0.000 4.750

562.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.9	+6.2	+6.4

Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = -19.98

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), C2H5O2(77); O(30), OH(33); O(30)+C2H6O2(99)=OH(33)+C2H5O2(77) 8.700000e+12 0.000 4.750

563.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.9	+5.9	+5.9

Arrhenius(A=(7.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-258,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.49
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -21.64

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), S(100); OH(33), H2O(3); OH(33)+C2H6O2(99)=H2O(3)+S(100) 7.200000e+11 0.000 -0.258

564.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.1	+6.1

Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -34.78
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -34.64

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), C2H5O2(77); OH(33), H2O(3); OH(33)+C2H6O2(99)=H2O(3)+C2H5O2(77) 1.100000e+12 0.000 -0.437

565.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -3.44

! Library reaction: NOx2018 ! Flux pairs: C2H6O2(99), C2H5O2(77); HO2(53), H2O2(54); HO2(53)+C2H6O2(99)=H2O2(54)+C2H5O2(77) 4.100000e+04 2.500 10.206

566.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+9.6	+9.5	+9.4	+9.3
log₁₀(k(10 bar)/[mole,m,s])	+10.6	+10.5	+10.4	+10.3

PDepArrhenius(pressures=([1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.5e+12,'s^-1'), n=-0.947, Ea=(979,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+13,'s^-1'), n=-0.947, Ea=(980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+14,'s^-1'), n=-1.012, Ea=(1068,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -37.29
S298 (cal/mol*K) = 32.20
G298 (kcal/mol) = -46.89

! Library reaction: NOx2018 ! Flux pairs: S(100), OH(33); S(100), CH3CHO(75); S(100)=OH(33)+CH3CHO(75) 1.000e+00 0.000 0.000 PLOG/ 1.000000 3.500e+12 -0.947 0.979 / PLOG/ 10.000000 3.500e+13 -0.947 0.980 / PLOG/ 100.000000 5.800e+14 -1.012 1.068 /

567.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.9	+2.5	+4.0	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-2.8	+3.1	+5.0	+5.9

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(3.2e+31,'s^-1'), n=-8.25, Ea=(29360,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+30,'s^-1'), n=-7.88, Ea=(29330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+29,'s^-1'), n=-7.37, Ea=(29210,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+27,'s^-1'), n=-6.77, Ea=(29000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+25,'s^-1'), n=-6.04, Ea=(28780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+24,'s^-1'), n=-5.51, Ea=(28800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+21,'s^-1'), n=-4.4, Ea=(28410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+19,'s^-1'), n=-3.73, Ea=(28490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+17,'s^-1'), n=-2.81, Ea=(28500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+14,'s^-1'), n=-1.9, Ea=(28470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+13,'s^-1'), n=-1.4, Ea=(28970,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+12,'s^-1'), n=-0.92, Ea=(29380,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+08,'s^-1'), n=0.57, Ea=(28590,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 18.70
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = 19.18

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O2(78); C2H5O2(77)=C2H5O2(78) 1.000e+00 0.000 0.000 PLOG/ 0.000100 3.200e+31 -8.250 29.360 / PLOG/ 0.000300 3.500e+30 -7.880 29.330 / PLOG/ 0.001000 1.500e+29 -7.370 29.210 / PLOG/ 0.003000 3.500e+27 -6.770 29.000 / PLOG/ 0.010000 3.600e+25 -6.040 28.780 / PLOG/ 0.030000 1.600e+24 -5.510 28.800 / PLOG/ 0.100000 1.400e+21 -4.400 28.410 / PLOG/ 0.300000 2.900e+19 -3.730 28.490 / PLOG/ 1.000000 1.300e+17 -2.810 28.500 / PLOG/ 3.000000 5.300e+14 -1.900 28.470 / PLOG/ 10.000000 4.700e+13 -1.400 28.970 / PLOG/ 30.000000 4.200e+12 -0.920 29.380 / PLOG/ 100.000000 1.900e+08 0.570 28.590 /

568.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.9	+4.6	+5.8	+6.1
log₁₀(k(10 bar)/[mole,m,s])	-0.9	+5.1	+6.6	+7.0

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(1.9e+46,'s^-1'), n=-11.85, Ea=(36440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+46,'s^-1'), n=-11.88, Ea=(36820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+46,'s^-1'), n=-11.77, Ea=(37100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+46,'s^-1'), n=-11.58, Ea=(37330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+45,'s^-1'), n=-11.28, Ea=(37570,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+44,'s^-1'), n=-10.94, Ea=(37780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+43,'s^-1'), n=-10.43, Ea=(37910,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e+41,'s^-1'), n=-9.77, Ea=(37860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e+39,'s^-1'), n=-9.01, Ea=(37780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+36,'s^-1'), n=-7.95, Ea=(37240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+33,'s^-1'), n=-6.84, Ea=(36660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+30,'s^-1'), n=-5.71, Ea=(35910,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+26,'s^-1'), n=-4.37, Ea=(34840,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = 33.17
G298 (kcal/mol) = 12.10

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), HO2(53); C2H5O2(77), C2H4(59); C2H5O2(77)=HO2(53)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.000100 1.900e+46 -11.850 36.440 / PLOG/ 0.000300 4.200e+46 -11.880 36.820 / PLOG/ 0.001000 3.600e+46 -11.770 37.100 / PLOG/ 0.003000 1.700e+46 -11.580 37.330 / PLOG/ 0.010000 4.400e+45 -11.280 37.570 / PLOG/ 0.030000 8.100e+44 -10.940 37.780 / PLOG/ 0.100000 4.600e+43 -10.430 37.910 / PLOG/ 0.300000 8.700e+41 -9.770 37.860 / PLOG/ 1.000000 8.700e+39 -9.010 37.780 / PLOG/ 3.000000 7.200e+36 -7.950 37.240 / PLOG/ 10.000000 4.300e+33 -6.840 36.660 / PLOG/ 30.000000 1.900e+30 -5.710 35.910 / PLOG/ 100.000000 1.600e+26 -4.370 34.840 /

569.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.5	+2.6	+3.9	+4.1
log₁₀(k(10 bar)/[mole,m,s])	-3.9	+3.1	+4.8	+5.3

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(2e+49,'s^-1'), n=-13.32, Ea=(38820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+50,'s^-1'), n=-13.52, Ea=(39510,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.6e+50,'s^-1'), n=-13.62, Ea=(40180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e+48,'s^-1'), n=-12.85, Ea=(39830,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.6e+48,'s^-1'), n=-12.82, Ea=(40620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+46,'s^-1'), n=-12.11, Ea=(40640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.9e+46,'s^-1'), n=-11.94, Ea=(41670,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+45,'s^-1'), n=-11.2, Ea=(42020,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+44,'s^-1'), n=-10.71, Ea=(43040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+42,'s^-1'), n=-9.86, Ea=(43640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+39,'s^-1'), n=-8.87, Ea=(44290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+36,'s^-1'), n=-7.75, Ea=(44660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+31,'s^-1'), n=-6.1, Ea=(44560,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 3.14
S298 (cal/mol*K) = 28.16
G298 (kcal/mol) = -5.25

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), OH(33); C2H5O2(77), cC2H4O(79); C2H5O2(77)=OH(33)+cC2H4O(79) 1.000e+00 0.000 0.000 PLOG/ 0.000100 2.000e+49 -13.320 38.820 / PLOG/ 0.000300 1.700e+50 -13.520 39.510 / PLOG/ 0.001000 6.600e+50 -13.620 40.180 / PLOG/ 0.003000 3.900e+48 -12.850 39.830 / PLOG/ 0.010000 7.600e+48 -12.820 40.620 / PLOG/ 0.030000 9.700e+46 -12.110 40.640 / PLOG/ 0.100000 9.900e+46 -11.940 41.670 / PLOG/ 0.300000 1.300e+45 -11.200 42.020 / PLOG/ 1.000000 1.500e+44 -10.710 43.040 / PLOG/ 3.000000 1.000e+42 -9.860 43.640 / PLOG/ 10.000000 2.500e+39 -8.870 44.290 / PLOG/ 30.000000 1.900e+36 -7.750 44.660 / PLOG/ 100.000000 2.500e+31 -6.100 44.560 /

570.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.12
S298 (cal/mol*K) = 7.84
G298 (kcal/mol) = -41.46

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O(76); H(32), OH(33); H(32)+C2H5O2(77)=OH(33)+C2H5O(76) 9.600000e+13 0.000 0.000

571.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.6	+7.7	+7.8

Arrhenius(A=(2.9e+10,'cm^3/(mol*s)'), n=1, Ea=(-724,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.45
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -55.99

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O(76); O(30), O2(2); O(30)+C2H5O2(77)=O2(2)+C2H5O(76) 2.900000e+10 1.000 -0.724

572.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.3	+7.1	+7.0

Arrhenius(A=(5.1e+15,'cm^3/(mol*s)'), n=-0.81, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.16
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -57.64

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O(93); OH(33), O2(2); OH(33)+C2H5O2(77)=O2(2)+C2H6O(93) 5.100000e+15 -0.810 0.000

573.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+5.8	+5.7	+5.7

Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(-1267,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -34.73
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -33.52

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); HO2(53), O2(2); HO2(53)+C2H5O2(77)=O2(2)+C2H6O2(99) 3.600000e+11 0.000 -1.267

574.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.8	+3.5	+4.4

Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -62.05

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O(76); CO(23), CO2(21); CO(23)+C2H5O2(77)=CO2(21)+C2H5O(76) 1.600000e+05 2.180 17.940

575.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.0	+6.9	+6.9

Arrhenius(A=(5.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.17
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = -25.96

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O(76); CH3(55), CH3O(62); CH3(55)+C2H5O2(77)=CH3O(62)+C2H5O(76) 5.100000e+12 0.000 -1.411

576.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+1.5	+3.7	+4.9

Arrhenius(A=(12,'cm^3/(mol*s)'), n=3.69, Ea=(21300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 21.09
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = 20.01

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); CH4(19), CH3(55); CH4(19)+C2H5O2(77)=CH3(55)+C2H6O2(99) 1.200000e+01 3.690 21.300

577.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.4	+4.8	+5.5

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(19400,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = 11.80

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); CH3OH(60), CH2OH(61); CH3OH(60)+C2H5O2(77)=CH2OH(61)+C2H6O2(99) 4.000000e+13 0.000 19.400

578.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 4.44
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 3.97

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); CH2O(43), HCO(45); CH2O(43)+C2H5O2(77)=HCO(45)+C2H6O2(99) 4.100000e+04 2.500 10.206

579.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+1.9	+4.1	+5.2

Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=0.027, Ea=(30133,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 20.22
S298 (cal/mol*K) = 24.00
G298 (kcal/mol) = 13.06

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); CH2O(43), H(32); CH2O(43), CO(23); CH2O(43)+C2H5O2(77)=H(32)+CO(23)+C2H6O2(99) 2.500000e+14 0.027 30.133

580.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+2.5	+4.4	+5.5

Arrhenius(A=(8.6,'cm^3/(mol*s)'), n=3.76, Ea=(17200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.13
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 15.36

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); C2H6(74), C2H5(66); C2H5O2(77)+C2H6(74)=C2H5(66)+C2H6O2(99) 8.600000e+00 3.760 17.200

581.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.0	+6.9	+6.9

Arrhenius(A=(5.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.48
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -26.66

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O(76); C2H5(66), C2H5O(76); C2H5(66)+C2H5O2(77)=C2H5O(76)+C2H5O(76) 5.100000e+12 0.000 -1.411

582.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.7	+4.9	+5.5

Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(16293,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = 4.65

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); CH3CHO(75), CH3CO(82); CH3CHO(75)+C2H5O2(77)=CH3CO(82)+C2H6O2(99) 1.700000e+13 0.000 16.293

583.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+2.0	+3.7	+4.5

Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.89
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 10.78

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O2(99); CH3CHO(75), CH2CHO(80); CH3CHO(75)+C2H5O2(77)=CH2CHO(80)+C2H6O2(99) 1.100000e+13 0.000 23.248

584.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.3	+4.3	+4.3

Arrhenius(A=(2.2e+10,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 8.24
S298 (cal/mol*K) = 31.62
G298 (kcal/mol) = -1.18

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H5O(76); C2H5O2(77), O2(2); C2H5O2(77), C2H5O(76); C2H5O2(77)+C2H5O2(77)=O2(2)+C2H5O(76)+C2H5O(76) 2.200000e+10 0.000 0.046

585.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+4.7	+4.7	+4.7

Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -82.15
S298 (cal/mol*K) = 31.47
G298 (kcal/mol) = -91.53

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(77), C2H6O(93); C2H5O2(77), O2(2); C2H5O2(77), CH3CHO(75); C2H5O2(77)+C2H5O2(77)=O2(2)+CH3CHO(75)+C2H6O(93) 5.600000e+10 0.000 0.046

586.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.0	+7.9	+8.0	+7.8
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+8.5	+8.9	+8.9

PDepArrhenius(pressures=([0.0001,0.0003,0.001,0.003,0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(2.2e+24,'s^-1'), n=-5.76, Ea=(12410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+26,'s^-1'), n=-6.39, Ea=(13340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+29,'s^-1'), n=-6.91, Ea=(14240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+28,'s^-1'), n=-6.45, Ea=(14230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+30,'s^-1'), n=-6.94, Ea=(15220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+30,'s^-1'), n=-6.7, Ea=(15540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+32,'s^-1'), n=-7.1, Ea=(16610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+31,'s^-1'), n=-6.87, Ea=(17080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+31,'s^-1'), n=-6.53, Ea=(17550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+30,'s^-1'), n=-6, Ea=(17750,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+27,'s^-1'), n=-5.08, Ea=(17550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+24,'s^-1'), n=-4.12, Ea=(17130,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+21,'s^-1'), n=-2.97, Ea=(16400,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -15.56
S298 (cal/mol*K) = 29.75
G298 (kcal/mol) = -24.42

! Library reaction: NOx2018 ! Flux pairs: C2H5O2(78), OH(33); C2H5O2(78), cC2H4O(79); C2H5O2(78)=OH(33)+cC2H4O(79) 1.000e+00 0.000 0.000 PLOG/ 0.000100 2.200e+24 -5.760 12.410 / PLOG/ 0.000300 7.300e+26 -6.390 13.340 / PLOG/ 0.001000 1.300e+29 -6.910 14.240 / PLOG/ 0.003000 1.700e+28 -6.450 14.230 / PLOG/ 0.010000 2.200e+30 -6.940 15.220 / PLOG/ 0.030000 1.400e+30 -6.700 15.540 / PLOG/ 0.100000 1.000e+32 -7.100 16.610 / PLOG/ 0.300000 6.300e+31 -6.870 17.080 / PLOG/ 1.000000 2.000e+31 -6.530 17.550 / PLOG/ 3.000000 1.200e+30 -6.000 17.750 / PLOG/ 10.000000 4.000e+27 -5.080 17.550 / PLOG/ 30.000000 7.800e+24 -4.120 17.130 / PLOG/ 100.000000 3.200e+21 -2.970 16.400 /

587.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.5	+4.8	+7.1	+8.0
log₁₀(k(10 bar)/[mole,m,s])	-3.3	+5.5	+8.1	+9.3

PDepArrhenius(pressures=([1,10,50,100],'atm'), arrhenius=[Arrhenius(A=(2e+35,'s^-1'), n=-6.7, Ea=(47450,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+28,'s^-1'), n=-4.15, Ea=(46190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+26,'s^-1'), n=-3.5, Ea=(46340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+17,'s^-1'), n=-0.42, Ea=(44622,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 20.71
S298 (cal/mol*K) = 41.43
G298 (kcal/mol) = 8.36

! Library reaction: NOx2018 ! Flux pairs: S(101), OH(33); S(101), CH2CHO(80); S(101)=OH(33)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 1.000000 2.000e+35 -6.700 47.450 / PLOG/ 10.000000 1.100e+28 -4.150 46.190 / PLOG/ 50.000000 2.800e+26 -3.500 46.340 / PLOG/ 100.000000 2.200e+17 -0.420 44.622 /

588.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+4.2	+4.4	+4.4

Arrhenius(A=(4.3e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.65
S298 (cal/mol*K) = 8.78
G298 (kcal/mol) = -20.27

! Library reaction: NOx2018 ! Flux pairs: S(101), C2H3O2(85); H(32), H2(17); H(32)+S(101)=H2(17)+C2H3O2(85) 4.300000e+10 0.000 1.860

589.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+3.7	+3.8	+3.9

Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -98.05
S298 (cal/mol*K) = 15.14
G298 (kcal/mol) = -102.56

! Library reaction: NOx2018 ! Flux pairs: S(101), CH2CHO(80); H(32), H2O(3); H(32)+S(101)=H2O(3)+CH2CHO(80) 1.200000e+10 0.000 1.860

590.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.9	+6.2	+6.4

Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.25
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = -19.36

! Library reaction: NOx2018 ! Flux pairs: S(101), C2H3O2(85); O(30), OH(33); O(30)+S(101)=OH(33)+C2H3O2(85) 8.700000e+12 0.000 4.750

591.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.1	+6.1

Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -34.03

! Library reaction: NOx2018 ! Flux pairs: S(101), C2H3O2(85); OH(33), H2O(3); OH(33)+S(101)=H2O(3)+C2H3O2(85) 1.100000e+12 0.000 -0.437

592.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.98
S298 (cal/mol*K) = 6.22
G298 (kcal/mol) = -2.83

! Library reaction: NOx2018 ! Flux pairs: S(101), C2H3O2(85); HO2(53), H2O2(54); HO2(53)+S(101)=H2O2(54)+C2H3O2(85) 4.100000e+04 2.500 10.206

593.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.9	+3.0	+4.9	+5.5
log₁₀(k(10 bar)/[mole,m,s])	-4.5	+4.0	+6.1	+6.7

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(3.6e+49,'s^-1'), n=-12.13, Ea=(67420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+36,'s^-1'), n=-9.92, Ea=(41220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+40,'s^-1'), n=-10.53, Ea=(43670,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+46,'s^-1'), n=-10.72, Ea=(51900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+49,'s^-1'), n=-11.24, Ea=(54150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+51,'s^-1'), n=-11.64, Ea=(56980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+54,'s^-1'), n=-12.22, Ea=(61840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.5e+195,'s^-1'), n=-52.27, Ea=(163500,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+56,'s^-1'), n=-14.81, Ea=(60700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+40,'s^-1'), n=-9.39, Ea=(50420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+43,'s^-1'), n=-9.99, Ea=(50290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+124,'s^-1'), n=-36.77, Ea=(70100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+103,'s^-1'), n=-29.49, Ea=(65410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+86,'s^-1'), n=-23.81, Ea=(62170,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+57,'s^-1'), n=-13.94, Ea=(55390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+34,'s^-1'), n=-6.4, Ea=(50000,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = 44.98
S298 (cal/mol*K) = 37.44
G298 (kcal/mol) = 33.82

! Library reaction: NOx2018 C2H3O2(85)=OH(33)+CHCHO(86) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.600e+49 -12.130 67.420 / PLOG/ 0.100000 1.400e+36 -9.920 41.220 / PLOG/ 0.316000 4.200e+40 -10.530 43.670 / PLOG/ 1.000000 3.800e+46 -10.720 51.900 / PLOG/ 3.160000 1.600e+49 -11.240 54.150 / PLOG/ 10.000000 2.400e+51 -11.640 56.980 / PLOG/ 31.600000 2.000e+54 -12.220 61.840 / PLOG/ 100.000000 9.500e+195 -52.270 163.500 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=OH(33)+CHCHO(86) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e+56 -14.810 60.700 / PLOG/ 0.100000 2.300e+40 -9.390 50.420 / PLOG/ 0.316000 1.600e+43 -9.990 50.290 / PLOG/ 1.000000 2.300e+124 -36.770 70.100 / PLOG/ 3.160000 1.900e+103 -29.490 65.410 / PLOG/ 10.000000 6.000e+86 -23.810 62.170 / PLOG/ 31.600000 1.500e+57 -13.940 55.390 / PLOG/ 100.000000 1.800e+34 -6.400 50.000 / DUPLICATE

594.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.5	+4.6	+6.3	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-2.2	+5.4	+7.4	+8.1

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.7e+180,'s^-1'), n=-48.19, Ea=(169300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e+38,'s^-1'), n=-8.69, Ea=(42770,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+47,'s^-1'), n=-11.21, Ea=(47050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.6e+81,'s^-1'), n=-21.28, Ea=(65080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+68,'s^-1'), n=-16.83, Ea=(60680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+55,'s^-1'), n=-12.69, Ea=(55840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+53,'s^-1'), n=-11.79, Ea=(56690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+48,'s^-1'), n=-10.31, Ea=(56090,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.5e+30,'s^-1'), n=-6.64, Ea=(41110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e-12,'s^-1'), n=5.96, Ea=(22890,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+22,'s^-1'), n=-3.71, Ea=(36270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+33,'s^-1'), n=-6.62, Ea=(41280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+31,'s^-1'), n=-5.96, Ea=(41260,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+29,'s^-1'), n=-5.1, Ea=(40710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.7e+27,'s^-1'), n=-4.5, Ea=(40530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+25,'s^-1'), n=-3.85, Ea=(40120,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = 36.96
S298 (cal/mol*K) = 31.00
G298 (kcal/mol) = 27.73

! Library reaction: NOx2018 C2H3O2(85)=O(30)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.700e+180 -48.190 169.300 / PLOG/ 0.100000 3.900e+38 -8.690 42.770 / PLOG/ 0.316000 4.600e+47 -11.210 47.050 / PLOG/ 1.000000 7.600e+81 -21.280 65.080 / PLOG/ 3.160000 1.900e+68 -16.830 60.680 / PLOG/ 10.000000 2.000e+55 -12.690 55.840 / PLOG/ 31.600000 1.100e+53 -11.790 56.690 / PLOG/ 100.000000 4.300e+48 -10.310 56.090 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=O(30)+CH2CHO(80) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.500e+30 -6.640 41.110 / PLOG/ 0.100000 9.700e-12 5.960 22.890 / PLOG/ 0.316000 4.000e+22 -3.710 36.270 / PLOG/ 1.000000 2.400e+33 -6.620 41.280 / PLOG/ 3.160000 6.400e+31 -5.960 41.260 / PLOG/ 10.000000 2.100e+29 -5.100 40.710 / PLOG/ 31.600000 4.700e+27 -4.500 40.530 / PLOG/ 100.000000 6.000e+25 -3.850 40.120 / DUPLICATE

595.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.4	+5.1	+6.5	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-0.5	+5.4	+7.0	+7.7

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(6.4e+80,'s^-1'), n=-22.2, Ea=(51750,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+65,'s^-1'), n=-17.01, Ea=(48090,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+51,'s^-1'), n=-12.62, Ea=(43000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+44,'s^-1'), n=-10.12, Ea=(40790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+59,'s^-1'), n=-14.33, Ea=(51390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+26,'s^-1'), n=-4.67, Ea=(34320,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+33,'s^-1'), n=-6.38, Ea=(39520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+32,'s^-1'), n=-5.92, Ea=(40660,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+28,'s^-1'), n=-6.01, Ea=(28740,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+25,'s^-1'), n=-4.8, Ea=(28940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+20,'s^-1'), n=-3.29, Ea=(27550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+19,'s^-1'), n=-2.82, Ea=(27620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+22,'s^-1'), n=-3.54, Ea=(29980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.5e+29,'s^-1'), n=-5.75, Ea=(34490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+61,'s^-1'), n=-16.16, Ea=(43280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+19,'s^-1'), n=-2.56, Ea=(29670,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = 23.19
G298 (kcal/mol) = -31.15

! Library reaction: NOx2018 C2H3O2(85)=H(32)+OCHCHO(87) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.400e+80 -22.200 51.750 / PLOG/ 0.100000 3.300e+65 -17.010 48.090 / PLOG/ 0.316000 6.000e+51 -12.620 43.000 / PLOG/ 1.000000 1.500e+44 -10.120 40.790 / PLOG/ 3.160000 1.300e+59 -14.330 51.390 / PLOG/ 10.000000 4.900e+26 -4.670 34.320 / PLOG/ 31.600000 2.100e+33 -6.380 39.520 / PLOG/ 100.000000 1.300e+32 -5.920 40.660 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=H(32)+OCHCHO(87) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e+28 -6.010 28.740 / PLOG/ 0.100000 1.400e+25 -4.800 28.940 / PLOG/ 0.316000 2.900e+20 -3.290 27.550 / PLOG/ 1.000000 1.600e+19 -2.820 27.620 / PLOG/ 3.160000 1.900e+22 -3.540 29.980 / PLOG/ 10.000000 7.500e+29 -5.750 34.490 / PLOG/ 31.600000 7.100e+61 -16.160 43.280 / PLOG/ 100.000000 1.100e+19 -2.560 29.670 / DUPLICATE

596.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.2	-1.1	+1.4	+2.5
log₁₀(k(10 bar)/[mole,m,s])	-8.5	+0.7	+3.3	+4.5

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+47,'s^-1'), n=-12.28, Ea=(75330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.4e+09,'s^-1'), n=-2.06, Ea=(33720,'cal/mol'), T0=(1,'K')), Arrhenius(A=(61000,'s^-1'), n=0.17, Ea=(34220,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+19,'s^-1'), n=-3.61, Ea=(43060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+33,'s^-1'), n=-7.39, Ea=(51610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+36,'s^-1'), n=-7.99, Ea=(54680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+37,'s^-1'), n=-7.8, Ea=(56460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.1e+35,'s^-1'), n=-7.21, Ea=(57550,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(230,'s^-1'), n=-0.73, Ea=(25710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e-23,'s^-1'), n=7.84, Ea=(20190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+63,'s^-1'), n=-20.44, Ea=(43420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+27,'s^-1'), n=-7.76, Ea=(37230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e-05,'s^-1'), n=3.47, Ea=(31560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.11,'s^-1'), n=2.64, Ea=(34160,'cal/mol'), T0=(1,'K')), Arrhenius(A=(560,'s^-1'), n=1.7, Ea=(36450,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+07,'s^-1'), n=0.52, Ea=(38670,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -28.40
S298 (cal/mol*K) = 34.70
G298 (kcal/mol) = -38.74

! Library reaction: NOx2018 C2H3O2(85)=OH(33)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.200e+47 -12.280 75.330 / PLOG/ 0.100000 8.400e+09 -2.060 33.720 / PLOG/ 0.316000 6.100e+04 0.170 34.220 / PLOG/ 1.000000 1.500e+19 -3.610 43.060 / PLOG/ 3.160000 2.100e+33 -7.390 51.610 / PLOG/ 10.000000 4.400e+36 -7.990 54.680 / PLOG/ 31.600000 1.200e+37 -7.800 56.460 / PLOG/ 100.000000 9.100e+35 -7.210 57.550 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=OH(33)+CH2CO(65) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.300e+02 -0.730 25.710 / PLOG/ 0.100000 1.800e-23 7.840 20.190 / PLOG/ 0.316000 3.800e+63 -20.440 43.420 / PLOG/ 1.000000 3.200e+27 -7.760 37.230 / PLOG/ 3.160000 2.300e-05 3.470 31.560 / PLOG/ 10.000000 1.100e-01 2.640 34.160 / PLOG/ 31.600000 5.600e+02 1.700 36.450 / PLOG/ 100.000000 1.100e+07 0.520 38.670 / DUPLICATE

597.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.5	+5.8	+7.1	+7.5
log₁₀(k(10 bar)/[mole,m,s])	+0.4	+6.0	+7.6	+8.1

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.7e+174,'s^-1'), n=-55.52, Ea=(60320,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9e+66,'s^-1'), n=-17.25, Ea=(48120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+43,'s^-1'), n=-9.87, Ea=(37960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+33,'s^-1'), n=-6.88, Ea=(34370,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+171,'s^-1'), n=-43.53, Ea=(191900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+32,'s^-1'), n=-6.06, Ea=(35500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+34,'s^-1'), n=-6.57, Ea=(38510,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+29,'s^-1'), n=-5.19, Ea=(36800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+35,'s^-1'), n=-7.97, Ea=(31280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+26,'s^-1'), n=-4.96, Ea=(28780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+20,'s^-1'), n=-3.08, Ea=(26630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+130,'s^-1'), n=-39.38, Ea=(54700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+34,'s^-1'), n=-6.87, Ea=(35700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+175,'s^-1'), n=-53.78, Ea=(68500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+185,'s^-1'), n=-54.22, Ea=(88990,'cal/mol'), T0=(1,'K')), Arrhenius(A=(470,'s^-1'), n=1.81, Ea=(18100,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -41.93
S298 (cal/mol*K) = 35.09
G298 (kcal/mol) = -52.39

! Library reaction: NOx2018 C2H3O2(85)=HCO(45)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.700e+174 -55.520 60.320 / PLOG/ 0.100000 9.000e+66 -17.250 48.120 / PLOG/ 0.316000 1.800e+43 -9.870 37.960 / PLOG/ 1.000000 8.600e+33 -6.880 34.370 / PLOG/ 3.160000 7.300e+171 -43.530 191.900 / PLOG/ 10.000000 1.000e+32 -6.060 35.500 / PLOG/ 31.600000 1.900e+34 -6.570 38.510 / PLOG/ 100.000000 5.700e+29 -5.190 36.800 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=HCO(45)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.300e+35 -7.970 31.280 / PLOG/ 0.100000 2.100e+26 -4.960 28.780 / PLOG/ 0.316000 1.500e+20 -3.080 26.630 / PLOG/ 1.000000 1.100e+130 -39.380 54.700 / PLOG/ 3.160000 2.400e+34 -6.870 35.700 / PLOG/ 10.000000 2.200e+175 -53.780 68.500 / PLOG/ 31.600000 1.100e+185 -54.220 88.990 / PLOG/ 100.000000 4.700e+02 1.810 18.100 / DUPLICATE

598.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.8	+6.1	+7.4	+7.8
log₁₀(k(10 bar)/[mole,m,s])	+0.7	+6.4	+7.9	+8.5

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+174,'s^-1'), n=-55.52, Ea=(60320,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+67,'s^-1'), n=-17.25, Ea=(48120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+43,'s^-1'), n=-9.87, Ea=(37960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+34,'s^-1'), n=-6.88, Ea=(34370,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+172,'s^-1'), n=-43.53, Ea=(191900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+32,'s^-1'), n=-6.06, Ea=(35500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+34,'s^-1'), n=-6.57, Ea=(38510,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+30,'s^-1'), n=-5.19, Ea=(36800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.3e+35,'s^-1'), n=-7.97, Ea=(31280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+26,'s^-1'), n=-4.96, Ea=(28780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+20,'s^-1'), n=-3.08, Ea=(26630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+130,'s^-1'), n=-39.38, Ea=(54700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+34,'s^-1'), n=-6.87, Ea=(35700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+175,'s^-1'), n=-53.78, Ea=(68500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+185,'s^-1'), n=-54.22, Ea=(88990,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'s^-1'), n=1.81, Ea=(18100,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -26.16
S298 (cal/mol*K) = 57.50
G298 (kcal/mol) = -43.29

! Library reaction: NOx2018 C2H3O2(85)=H(32)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.900e+174 -55.520 60.320 / PLOG/ 0.100000 2.100e+67 -17.250 48.120 / PLOG/ 0.316000 4.300e+43 -9.870 37.960 / PLOG/ 1.000000 2.000e+34 -6.880 34.370 / PLOG/ 3.160000 1.700e+172 -43.530 191.900 / PLOG/ 10.000000 2.400e+32 -6.060 35.500 / PLOG/ 31.600000 4.300e+34 -6.570 38.510 / PLOG/ 100.000000 1.300e+30 -5.190 36.800 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=H(32)+CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.300e+35 -7.970 31.280 / PLOG/ 0.100000 4.900e+26 -4.960 28.780 / PLOG/ 0.316000 3.400e+20 -3.080 26.630 / PLOG/ 1.000000 2.500e+130 -39.380 54.700 / PLOG/ 3.160000 5.500e+34 -6.870 35.700 / PLOG/ 10.000000 5.100e+175 -53.780 68.500 / PLOG/ 31.600000 2.500e+185 -54.220 88.990 / PLOG/ 100.000000 1.100e+03 1.810 18.100 / DUPLICATE

599.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.1	+4.3	+5.6	+6.4
log₁₀(k(10 bar)/[mole,m,s])	-1.0	+4.6	+6.2	+6.7

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.2e+33,'s^-1'), n=-7.92, Ea=(31320,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+98,'s^-1'), n=-27.09, Ea=(64060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+33,'s^-1'), n=-7.27, Ea=(33760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+33,'s^-1'), n=-7.2, Ea=(35100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+79,'s^-1'), n=-19.61, Ea=(74870,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+32,'s^-1'), n=-6.62, Ea=(37210,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e+44,'s^-1'), n=-10.04, Ea=(47030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(29,'s^-1'), n=2.492, Ea=(21710,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+129,'s^-1'), n=-41.86, Ea=(45850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+28,'s^-1'), n=-5.99, Ea=(30540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.7e-50,'s^-1'), n=16.63, Ea=(-3900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e-39,'s^-1'), n=13.61, Ea=(-1317,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.8e+86,'s^-1'), n=-23.08, Ea=(61010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1300,'s^-1'), n=1.44, Ea=(18660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+17,'s^-1'), n=-2.23, Ea=(28590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(29,'s^-1'), n=2.492, Ea=(21710,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -47.10
S298 (cal/mol*K) = 32.32
G298 (kcal/mol) = -56.73

! Library reaction: NOx2018 C2H3O2(85)=CO(23)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.200e+33 -7.920 31.320 / PLOG/ 0.100000 1.300e+98 -27.090 64.060 / PLOG/ 0.316000 1.800e+33 -7.270 33.760 / PLOG/ 1.000000 3.800e+33 -7.200 35.100 / PLOG/ 3.160000 1.300e+79 -19.610 74.870 / PLOG/ 10.000000 4.100e+32 -6.620 37.210 / PLOG/ 31.600000 6.900e+44 -10.040 47.030 / PLOG/ 100.000000 2.900e+01 2.492 21.710 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=CO(23)+CH3O(62) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.300e+129 -41.860 45.850 / PLOG/ 0.100000 2.400e+28 -5.990 30.540 / PLOG/ 0.316000 8.700e-50 16.630 -3.900 / PLOG/ 1.000000 1.200e-39 13.610 -1.317 / PLOG/ 3.160000 8.800e+86 -23.080 61.010 / PLOG/ 10.000000 1.300e+03 1.440 18.660 / PLOG/ 31.600000 2.000e+17 -2.230 28.590 / PLOG/ 100.000000 2.900e+01 2.492 21.710 / DUPLICATE

600.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.1	+4.2	+5.5	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-1.0	+4.5	+6.0	+6.6

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.1e+33,'s^-1'), n=-7.95, Ea=(31290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+118,'s^-1'), n=-33.13, Ea=(73790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+32,'s^-1'), n=-7.21, Ea=(33550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+33,'s^-1'), n=-7.22, Ea=(34990,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e-79,'s^-1'), n=25.01, Ea=(-21020,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.2e+32,'s^-1'), n=-6.76, Ea=(37270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+37,'s^-1'), n=-8.06, Ea=(42200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.7e+48,'s^-1'), n=-11.657, Ea=(44080,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(4.2e+122,'s^-1'), n=-39.75, Ea=(43640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+29,'s^-1'), n=-6.29, Ea=(30920,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e-66,'s^-1'), n=21.37, Ea=(-11110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e-47,'s^-1'), n=15.85, Ea=(-5283,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+32,'s^-1'), n=-6.8, Ea=(35690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6,'s^-1'), n=2.1, Ea=(17170,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+14,'s^-1'), n=-1.58, Ea=(26470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1900,'s^-1'), n=2.081, Ea=(25118,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -84.42
S298 (cal/mol*K) = 28.20
G298 (kcal/mol) = -92.82

! Library reaction: NOx2018 C2H3O2(85)=CO2(21)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.100e+33 -7.950 31.290 / PLOG/ 0.100000 1.200e+118 -33.130 73.790 / PLOG/ 0.316000 8.600e+32 -7.210 33.550 / PLOG/ 1.000000 3.300e+33 -7.220 34.990 / PLOG/ 3.160000 3.500e-79 25.010 -21.020 / PLOG/ 10.000000 8.200e+32 -6.760 37.270 / PLOG/ 31.600000 7.000e+37 -8.060 42.200 / PLOG/ 100.000000 6.700e+48 -11.657 44.080 / DUPLICATE ! Library reaction: NOx2018 C2H3O2(85)=CO2(21)+CH3(55) 1.000e+00 0.000 0.000 PLOG/ 0.010000 4.200e+122 -39.750 43.640 / PLOG/ 0.100000 2.000e+29 -6.290 30.920 / PLOG/ 0.316000 5.100e-66 21.370 -11.110 / PLOG/ 1.000000 1.800e-47 15.850 -5.283 / PLOG/ 3.160000 3.800e+32 -6.800 35.690 / PLOG/ 10.000000 4.600e+00 2.100 17.170 / PLOG/ 31.600000 3.500e+14 -1.580 26.470 / PLOG/ 100.000000 1.900e+03 2.081 25.118 / DUPLICATE

601.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -65.84
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = -68.54

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), CH2CHO(80); H(32), OH(33); H(32)+C2H3O2(85)=OH(33)+CH2CHO(80) 9.600000e+13 0.000 0.000

602.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.2

Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-145,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -82.17
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = -83.08

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), CH2CHO(80); O(30), O2(2); O(30)+C2H3O2(85)=O2(2)+CH2CHO(80) 1.600000e+13 0.000 -0.145

603.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.5	+7.4	+7.3

Arrhenius(A=(2e+15,'cm^3/(mol*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.32
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -64.69

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), C2H4O(83); OH(33), O2(2); OH(33)+C2H3O2(85)=O2(2)+C2H4O(83) 2.000000e+15 -0.600 0.000

604.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.4	+7.5	+7.6

Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0.6, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.62
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = -29.58

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), CH2CHO(80); OH(33), HO2(53); OH(33)+C2H3O2(85)=HO2(53)+CH2CHO(80) 4.000000e+11 0.600 0.000

605.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.0	+5.9	+5.8

Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-1391,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = -10.62
G298 (kcal/mol) = -34.14

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), S(101); HO2(53), O2(2); HO2(53)+C2H3O2(85)=O2(2)+S(101) 4.500000e+11 0.000 -1.391

606.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+1.8	+3.5	+4.4

Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -90.21
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -89.13

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), CH2CHO(80); CO(23), CO2(21); CO(23)+C2H3O2(85)=CO2(21)+CH2CHO(80) 1.600000e+05 2.180 17.940

607.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.0	+6.9	+6.9

Arrhenius(A=(5.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.89
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -53.04

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), CH2CHO(80); CH3(55), CH3O(62); CH3(55)+C2H3O2(85)=CH3O(62)+CH2CHO(80) 5.100000e+12 0.000 -1.411

608.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+1.6	+3.6	+4.6

Arrhenius(A=(47000,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 18.51
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = 19.40

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), S(101); CH4(19), CH3(55); CH4(19)+C2H3O2(85)=CH3(55)+S(101) 4.700000e+04 2.500 21.000

609.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+3.4	+4.8	+5.5

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(19400,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.94
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = 11.19

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), S(101); CH3OH(60), CH2OH(61); CH3OH(60)+C2H3O2(85)=CH2OH(61)+S(101) 4.000000e+13 0.000 19.400

610.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.87
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = 3.36

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), S(101); CH2O(43), HCO(45); CH2O(43)+C2H3O2(85)=HCO(45)+S(101) 4.100000e+04 2.500 10.206

611.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+2.5	+4.4	+5.5

Arrhenius(A=(8.6,'cm^3/(mol*s)'), n=3.76, Ea=(17200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 14.56
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = 14.75

! Library reaction: NOx2018 ! Flux pairs: C2H3O2(85), S(101); C2H6(74), C2H5(66); C2H3O2(85)+C2H6(74)=S(101)+C2H5(66) 8.600000e+00 3.760 17.200

612.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.6	+1.3	+4.7	+5.9
log₁₀(k(10 bar)/[mole,m,s])	-12.2	+1.5	+5.1	+6.4

PDepArrhenius(pressures=([0.009869,0.04935,0.09869,0.4935,0.9869,4.935,9.869],'atm'), arrhenius=[Arrhenius(A=(4.2e+53,'s^-1'), n=-12.5, Ea=(70845,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+54,'s^-1'), n=-12.6, Ea=(73012,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+55,'s^-1'), n=-12.6, Ea=(73877,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+55,'s^-1'), n=-12.6, Ea=(75869,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8e+55,'s^-1'), n=-12.6, Ea=(76713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+56,'s^-1'), n=-12.2, Ea=(77643,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+56,'s^-1'), n=-12.6, Ea=(79964,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = 34.31
G298 (kcal/mol) = -12.14

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), CO(23); OCHCHO(87), CH2O(43); OCHCHO(87)=CO(23)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.009869 4.200e+53 -12.500 70.845 / PLOG/ 0.049350 5.100e+54 -12.600 73.012 / PLOG/ 0.098690 1.000e+55 -12.600 73.877 / PLOG/ 0.493500 4.500e+55 -12.600 75.869 / PLOG/ 0.986900 8.000e+55 -12.600 76.713 / PLOG/ 4.935000 1.100e+56 -12.200 77.643 / PLOG/ 9.869000 5.500e+56 -12.600 79.964 /

613.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.1	+0.4	+3.9	+5.1
log₁₀(k(10 bar)/[mole,m,s])	-12.7	+1.6	+5.3	+6.7

PDepArrhenius(pressures=([0.009869,0.04935,0.09869,0.4935,0.9869,4.935,9.869],'atm'), arrhenius=[Arrhenius(A=(8.4e+52,'s^-1'), n=-12.6, Ea=(72393,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.3e+54,'s^-1'), n=-12.9, Ea=(75113,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+55,'s^-1'), n=-13, Ea=(76257,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+57,'s^-1'), n=-13.2, Ea=(78851,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+57,'s^-1'), n=-13.2, Ea=(79754,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+57,'s^-1'), n=-12.9, Ea=(81161,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+59,'s^-1'), n=-13.3, Ea=(83539,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 50.37
S298 (cal/mol*K) = 35.83
G298 (kcal/mol) = 39.69

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), CO(23); OCHCHO(87), HCOH(63); OCHCHO(87)=CO(23)+HCOH(63) 1.000e+00 0.000 0.000 PLOG/ 0.009869 8.400e+52 -12.600 72.393 / PLOG/ 0.049350 8.300e+54 -12.900 75.113 / PLOG/ 0.098690 4.400e+55 -13.000 76.257 / PLOG/ 0.493500 1.300e+57 -13.200 78.851 / PLOG/ 0.986900 2.600e+57 -13.200 79.754 / PLOG/ 4.935000 1.000e+57 -12.900 81.161 / PLOG/ 9.869000 5.700e+59 -13.300 83.539 /

614.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.6	+1.0	+4.5	+5.8
log₁₀(k(10 bar)/[mole,m,s])	-13.2	+1.2	+5.0	+6.4

PDepArrhenius(pressures=([0.009869,0.04935,0.09869,0.4935,0.9869,4.935,9.869],'atm'), arrhenius=[Arrhenius(A=(6e+51,'s^-1'), n=-12.1, Ea=(71854,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+54,'s^-1'), n=-12.5, Ea=(74751,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+55,'s^-1'), n=-12.7, Ea=(76137,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+57,'s^-1'), n=-13, Ea=(78972,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e+57,'s^-1'), n=-13.1, Ea=(80147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+57,'s^-1'), n=-12.9, Ea=(81871,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+59,'s^-1'), n=-13.3, Ea=(84294,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -1.93
S298 (cal/mol*K) = 60.52
G298 (kcal/mol) = -19.96

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), H2(17); OCHCHO(87), CO(23); OCHCHO(87), CO(23); OCHCHO(87)=H2(17)+CO(23)+CO(23) 1.000e+00 0.000 0.000 PLOG/ 0.009869 6.000e+51 -12.100 71.854 / PLOG/ 0.049350 1.400e+54 -12.500 74.751 / PLOG/ 0.098690 1.800e+55 -12.700 76.137 / PLOG/ 0.493500 1.300e+57 -13.000 78.972 / PLOG/ 0.986900 6.100e+57 -13.100 80.147 / PLOG/ 4.935000 5.800e+57 -12.900 81.871 / PLOG/ 9.869000 3.400e+59 -13.300 84.294 /

615.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.1	+0.5	+4.3	+5.8
log₁₀(k(10 bar)/[mole,m,s])	-14.3	+1.1	+5.3	+6.8

PDepArrhenius(pressures=([0.009869,0.04935,0.09869,0.4935,0.9869,4.935,9.869],'atm'), arrhenius=[Arrhenius(A=(1e+42,'s^-1'), n=-9.7, Ea=(73534,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+48,'s^-1'), n=-11.1, Ea=(77462,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+51,'s^-1'), n=-11.6, Ea=(79111,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+55,'s^-1'), n=-12.5, Ea=(82774,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+57,'s^-1'), n=-12.8, Ea=(84321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+59,'s^-1'), n=-13.1, Ea=(87258,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+60,'s^-1'), n=-13.3, Ea=(88993,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 70.73
S298 (cal/mol*K) = 39.30
G298 (kcal/mol) = 59.02

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), HCO(45); OCHCHO(87), HCO(45); OCHCHO(87)=HCO(45)+HCO(45) 1.000e+00 0.000 0.000 PLOG/ 0.009869 1.000e+42 -9.700 73.534 / PLOG/ 0.049350 6.000e+48 -11.100 77.462 / PLOG/ 0.098690 1.700e+51 -11.600 79.111 / PLOG/ 0.493500 5.300e+55 -12.500 82.774 / PLOG/ 0.986900 1.900e+57 -12.800 84.321 / PLOG/ 4.935000 2.200e+59 -13.100 87.258 / PLOG/ 9.869000 3.000e+60 -13.300 88.993 /

616.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.8	+7.1	+7.3

Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(4300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.69
S298 (cal/mol*K) = 11.90
G298 (kcal/mol) = -21.24

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), CH2O(43); H(32), HCO(45); H(32)+OCHCHO(87)=HCO(45)+CH2O(43) 5.400000e+13 0.000 4.300

617.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+4.8	+6.1	+6.7

Arrhenius(A=(3.2e+23,'cm^3/(mol*s)'), n=-2.473, Ea=(24227,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = 34.31
G298 (kcal/mol) = -12.14

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), CH2O(43); H(32), H(32); H(32), CO(23); H(32)+OCHCHO(87)=H(32)+CO(23)+CH2O(43) 3.200000e+23 -2.473 24.227

618.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.7	+7.0	+7.2

Arrhenius(A=(4.2e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2760,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = 7.58
G298 (kcal/mol) = -16.40

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), OCHCO(98); O(30), OH(33); O(30)+OCHCHO(87)=OH(33)+OCHCO(98) 4.200000e+11 0.570 2.760

619.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.0	+7.2	+7.4

Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.10
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = -31.06

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), OCHCO(98); OH(33), H2O(3); OH(33)+OCHCHO(87)=H2O(3)+OCHCO(98) 4.000000e+06 2.000 -1.630

620.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+2.4	+3.2	+3.7

Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=3.995, Ea=(300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.06
S298 (cal/mol*K) = 30.90
G298 (kcal/mol) = -69.26

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), HOCHO(73); HO2(53), OH(33); HO2(53), CO(23); HO2(53)+OCHCHO(87)=OH(33)+CO(23)+HOCHO(73) 3.300000e-04 3.995 0.300

621.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.13
S298 (cal/mol*K) = 3.36
G298 (kcal/mol) = 0.13

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), OCHCO(98); HO2(53), H2O2(54); HO2(53)+OCHCHO(87)=H2O2(54)+OCHCO(98) 4.100000e+04 2.500 10.206

622.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.8	-1.1	+2.0	+3.6

Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2.5, Ea=(36461,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 39.41
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 37.10

! Library reaction: NOx2018 ! Flux pairs: OCHCHO(87), OCHCO(98); O2(2), HO2(53); O2(2)+OCHCHO(87)=HO2(53)+OCHCO(98) 2.400000e+05 2.500 36.461

623.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+10.8	+12.7	+13.3	+13.6
log₁₀(k(10 bar)/[mole,m,s])	+10.4	+12.5	+13.2	+13.5

PDepArrhenius(pressures=([0.01,0.1,1,100],'atm'), arrhenius=[MultiArrhenius(arrhenius=[Arrhenius(A=(3.8e+12,'s^-1'), n=0, Ea=(8610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(-8e+21,'s^-1'), n=-2.359, Ea=(27420,'cal/mol'), T0=(1,'K'))]), Arrhenius(A=(3.8e+13,'s^-1'), n=0, Ea=(8665,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+14,'s^-1'), n=0, Ea=(8765,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+14,'s^-1'), n=0.133, Ea=(10140,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -2.16
S298 (cal/mol*K) = 32.18
G298 (kcal/mol) = -11.75

! Library reaction: NOx2018 ! Flux pairs: OCHCO(98), CO(23); OCHCO(98), HCO(45); OCHCO(98)=CO(23)+HCO(45) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.800e+12 0.000 8.610 / PLOG/ 0.010000 -8.000e+21 -2.359 27.420 / PLOG/ 0.100000 3.800e+13 0.000 8.665 / PLOG/ 1.000000 4.100e+14 0.000 8.765 / PLOG/ 100.000000 1.100e+14 0.133 10.140 /

624.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.2	+10.7	+12.4	+13.1
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+10.4	+12.2	+12.9

PDepArrhenius(pressures=([0.01,0.1,1,100],'atm'), arrhenius=[Arrhenius(A=(8e+21,'s^-1'), n=-2.359, Ea=(27420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+23,'s^-1'), n=-2.473, Ea=(28592,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+24,'s^-1'), n=-2.473, Ea=(28692,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+24,'s^-1'), n=-2.419, Ea=(30991,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 13.61
S298 (cal/mol*K) = 54.59
G298 (kcal/mol) = -2.66

! Library reaction: NOx2018 ! Flux pairs: OCHCO(98), H(32); OCHCO(98), CO(23); OCHCO(98), CO(23); OCHCO(98)=H(32)+CO(23)+CO(23) 1.000e+00 0.000 0.000 PLOG/ 0.010000 8.000e+21 -2.359 27.420 / PLOG/ 0.100000 2.300e+23 -2.473 28.592 / PLOG/ 1.000000 2.500e+24 -2.473 28.692 / PLOG/ 100.000000 1.400e+24 -2.419 30.991 /

625.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.6	+8.1	+8.2	+8.3
log₁₀(k(10 bar)/[mole,m,s])	+7.6	+8.1	+8.2	+8.3

PDepArrhenius(pressures=([0.01,0.1,1],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(1540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(1300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=0, Ea=(2075,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -97.24
S298 (cal/mol*K) = 25.98
G298 (kcal/mol) = -104.98

! Library reaction: NOx2018 ! Flux pairs: OCHCO(98), CO2(21); O2(2), OH(33); O2(2), CO(23); O2(2)+OCHCO(98)=OH(33)+CO(23)+CO2(21) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.600e+14 0.000 1.540 / PLOG/ 0.100000 1.100e+14 0.000 1.300 / PLOG/ 1.000000 3.300e+14 0.000 2.075 /

626.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.2	-1.0	+2.8	+4.6
log₁₀(k(10 bar)/[mole,m,s])	-15.2	-0.3	+3.8	+5.6

Lindemann(arrheniusHigh=Arrhenius(A=(7.5e+14,'s^-1'), n=0, Ea=(68710,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.1e+15,'cm^3/(mol*s)'), n=0, Ea=(52980,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 6.34
S298 (cal/mol*K) = 32.74
G298 (kcal/mol) = -3.41

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), H2O(3); HOCHO(73), CO(23); HOCHO(73)(+M)=H2O(3)+CO(23)(+M) 7.500e+14 0.000 68.710 LOW/ 4.100e+15 0.000 52.980 /

627.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.2	-1.4	+2.6	+4.4
log₁₀(k(10 bar)/[mole,m,s])	-16.2	-1.3	+3.4	+5.4

Lindemann(arrheniusHigh=Arrhenius(A=(4.5e+13,'s^-1'), n=0, Ea=(68240,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+15,'cm^3/(mol*s)'), n=0, Ea=(51110,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -3.47
S298 (cal/mol*K) = 22.76
G298 (kcal/mol) = -10.25

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), H2(17); HOCHO(73), CO2(21); HOCHO(73)(+M)=H2(17)+CO2(21)(+M) 4.500e+13 0.000 68.240 LOW/ 1.700e+15 0.000 51.110 /

628.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.1	+6.0	+6.6

Arrhenius(A=(230,'cm^3/(mol*s)'), n=3.272, Ea=(4858,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.45
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -6.80

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), COOH(34); H(32), H2(17); H(32)+HOCHO(73)=H2(17)+COOH(34) 2.300000e+02 3.272 4.858

629.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+3.3	+4.7	+5.5

Arrhenius(A=(420000,'cm^3/(mol*s)'), n=2.255, Ea=(14091,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.99
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = 6.37

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), OCHO(102); H(32), H2(17); H(32)+HOCHO(73)=H2(17)+OCHO(102) 4.200000e+05 2.255 14.091

630.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.1	+6.0	+6.5

Arrhenius(A=(51,'cm^3/(mol*s)'), n=3.422, Ea=(4216,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = 6.18
G298 (kcal/mol) = -5.90

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), COOH(34); O(30), OH(33); O(30)+HOCHO(73)=OH(33)+COOH(34) 5.100000e+01 3.422 4.216

631.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+3.4	+4.5	+5.1

Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.103, Ea=(9880,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.39
S298 (cal/mol*K) = 7.08
G298 (kcal/mol) = 7.28

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), OCHO(102); O(30), OH(33); O(30)+HOCHO(73)=OH(33)+OCHO(102) 1.700000e+05 2.103 9.880

632.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.1	+6.9	+7.5

Arrhenius(A=(7.8e-06,'cm^3/(mol*s)'), n=5.57, Ea=(-2365,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -20.01
S298 (cal/mol*K) = 1.84
G298 (kcal/mol) = -20.56

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), COOH(34); OH(33), H2O(3); OH(33)+HOCHO(73)=H2O(3)+COOH(34) 7.800000e-06 5.570 -2.365

633.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.5	+6.0	+6.5

Arrhenius(A=(4.9e-05,'cm^3/(mol*s)'), n=4.91, Ea=(-5067,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.57
S298 (cal/mol*K) = 2.74
G298 (kcal/mol) = -7.39

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), OCHO(102); OH(33), H2O(3); OH(33)+HOCHO(73)=H2O(3)+OCHO(102) 4.900000e-05 4.910 -5.067

634.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+1.9	+3.9	+5.0

Arrhenius(A=(0.47,'cm^3/(mol*s)'), n=3.975, Ea=(16787,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 11.22
S298 (cal/mol*K) = 1.96
G298 (kcal/mol) = 10.64

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), COOH(34); HO2(53), H2O2(54); HO2(53)+HOCHO(73)=H2O2(54)+COOH(34) 4.700000e-01 3.975 16.787

635.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.1	-0.7	+1.7	+3.0

Arrhenius(A=(39,'cm^3/(mol*s)'), n=3.08, Ea=(25206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 24.66
S298 (cal/mol*K) = 2.86
G298 (kcal/mol) = 23.81

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), OCHO(102); HO2(53), H2O2(54); HO2(53)+HOCHO(73)=H2O2(54)+OCHO(102) 3.900000e+01 3.080 25.206

636.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.6	+5.6	+5.6

Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.50
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -47.60

! Library reaction: NOx2018 ! Flux pairs: COOH(34), HOCHO(73); HO2(53), O2(2); HO2(53)+COOH(34)=O2(2)+HOCHO(73) 4.000000e+11 0.000 0.000

637.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.1	-6.3	-1.7	+0.6

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 62.94
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = 60.78

! Library reaction: NOx2018 ! Flux pairs: HOCHO(73), OCHO(102); O2(2), HO2(53); O2(2)+HOCHO(73)=HO2(53)+OCHO(102) 3.000000e+13 0.000 63.000

638.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.0	+10.0	+10.0

Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.46
S298 (cal/mol*K) = 17.34
G298 (kcal/mol) = -16.62

! Library reaction: NOx2018 ! Flux pairs: OCHO(102), H(32); OCHO(102), CO2(21); OCHO(102)=H(32)+CO2(21) 1.000000e+10 0.000 0.000

639.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.71
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -59.39

! Library reaction: NOx2018 ! Flux pairs: OCHO(102), CO2(21); O2(2), HO2(53); O2(2)+OCHO(102)=HO2(53)+CO2(21) 5.000000e+13 0.000 0.000

640.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.9	+5.7	+6.5	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+2.9	+6.1	+7.0	+7.3

PDepArrhenius(pressures=([0.013,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.6e+13,'s^-1'), n=-1.9, Ea=(14338,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'s^-1'), n=-1.92, Ea=(14870,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+15,'s^-1'), n=-2.03, Ea=(15913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+16,'s^-1'), n=-2.26, Ea=(17552,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+18,'s^-1'), n=-2.6, Ea=(19972,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = 70.55
G298 (kcal/mol) = -24.42

! Library reaction: NOx2018 ! Flux pairs: C2H5O3(95), OH(33); C2H5O3(95), CH2O(43); C2H5O3(95), CH2O(43); C2H5O3(95)=OH(33)+CH2O(43)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.013000 5.600e+13 -1.900 14.338 / PLOG/ 0.100000 2.200e+14 -1.920 14.870 / PLOG/ 1.000000 2.000e+15 -2.030 15.913 / PLOG/ 10.000000 5.000e+16 -2.260 17.552 / PLOG/ 100.000000 3.800e+18 -2.600 19.972 /

641.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.6	+4.6	+5.5	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+1.8	+5.2	+6.2	+6.7

PDepArrhenius(pressures=([0.013,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2e+09,'s^-1'), n=-1.01, Ea=(13160,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+09,'s^-1'), n=-0.81, Ea=(13598,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+10,'s^-1'), n=-0.78, Ea=(14836,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.5e+11,'s^-1'), n=-1.01, Ea=(17045,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+14,'s^-1'), n=-1.51, Ea=(20561,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 13.39
S298 (cal/mol*K) = 42.33
G298 (kcal/mol) = 0.77

! Library reaction: NOx2018 ! Flux pairs: C2H5O3(95), HO2(53); C2H5O3(95), C2H4O(83); C2H5O3(95)=HO2(53)+C2H4O(83) 1.000e+00 0.000 0.000 PLOG/ 0.013000 2.000e+09 -1.010 13.160 / PLOG/ 0.100000 2.100e+09 -0.810 13.598 / PLOG/ 1.000000 1.400e+10 -0.780 14.836 / PLOG/ 10.000000 8.500e+11 -1.010 17.045 / PLOG/ 100.000000 5.800e+14 -1.510 20.561 /

642.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.7	+5.6	+5.6

Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-1490,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 49.43
S298 (cal/mol*K) = 40.54
G298 (kcal/mol) = 37.35

! Library reaction: NOx2018 ! Flux pairs: C2H5O3(95), CH2OOH(71); HO2(53), O2(2); HO2(53), CH2OH(61); HO2(53)+C2H5O3(95)=>O2(2)+CH2OH(61)+CH2OOH(71) 2.500000e+11 0.000 -1.490

643.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.1	+5.8

Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 88.61
S298 (cal/mol*K) = 46.18
G298 (kcal/mol) = 74.85

! Library reaction: NOx2018 ! Flux pairs: C2H5O3(95), CH2OOH(71); CH2O(43), HCO(45); CH2O(43), CH2OH(61); CH2O(43)+C2H5O3(95)=>HCO(45)+CH2OH(61)+CH2OOH(71) 4.100000e+04 2.500 10.206

644.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.2	+2.6	+3.8	+4.5

Arrhenius(A=(2.2e+12,'cm^3/(mol*s)'), n=0, Ea=(17200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.79
S298 (cal/mol*K) = 43.29
G298 (kcal/mol) = -54.69

! Library reaction: NOx2018 ! Flux pairs: C2H5O3(95), CH3CHO(75); C2H4(59), CH2O(43); C2H4(59), CH2OH(61); C2H4(59)+C2H5O3(95)=>CH2O(43)+CH2OH(61)+CH3CHO(75) 2.200000e+12 0.000 17.200

645.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.0	+6.3	+5.8	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+7.6	+7.1	+6.7	+6.4

Troe(arrheniusHigh=Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.6e+22,'cm^6/(mol^2*s)'), n=-1.76, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -107.46
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -99.13

! Library reaction: NOx2018 ! Flux pairs: H(32), NH3(6); NH2(37), NH3(6); H(32)+NH2(37)(+M)=NH3(6)(+M) 1.600e+14 0.000 0.000 LOW/ 3.600e+22 -1.760 0.000 / TROE/ 5.000e-01 1e-30 1e+30 1e+30 /

646.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.8	+5.9	+6.6

Arrhenius(A=(640000,'cm^3/(mol*s)'), n=2.39, Ea=(10171,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.25
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = 1.96

! Library reaction: NOx2018 ! Flux pairs: NH3(6), NH2(37); H(32), H2(17); H(32)+NH3(6)=H2(17)+NH2(37) 6.400000e+05 2.390 10.171

647.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+5.4	+6.2	+6.7

Arrhenius(A=(9.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(6460,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 4.65
S298 (cal/mol*K) = 6.00
G298 (kcal/mol) = 2.86

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); NH3(6), NH2(37); O(30)+NH3(6)=OH(33)+NH2(37) 9.400000e+06 1.940 6.460

649.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+0.7	+2.3	+3.1

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 19.93
S298 (cal/mol*K) = 1.78
G298 (kcal/mol) = 19.40

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); NH3(6), NH2(37); HO2(53)+NH3(6)=H2O2(54)+NH2(37) 3.000000e+11 0.000 22.000

650.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.6	+4.0	+5.1	+5.6

Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(15417,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.82
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = 10.98

! Library reaction: NOx2018 ! Flux pairs: NH(38), NH2(37); H2(17), H(32); NH(38)+H2(17)=H(32)+NH2(37) 2.100000e+13 0.000 15.417

651.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.3	+7.2	+7.2

Arrhenius(A=(6.6e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.59
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -25.14

! Library reaction: NOx2018 ! Flux pairs: O(30), HNO(103); NH2(37), H(32); O(30)+NH2(37)=H(32)+HNO(103) 6.600000e+14 -0.500 0.000

652.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+7.0	+7.2

MultiArrhenius(arrhenius=[Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.86,'cm^3/(mol*s)'), n=4.01, Ea=(1673,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -9.42
S298 (cal/mol*K) = 2.22
G298 (kcal/mol) = -10.08

! Library reaction: NOx2018 O(30)+NH2(37)=OH(33)+NH(38) 7.000000e+12 0.000 0.000 DUPLICATE ! Library reaction: NOx2018 O(30)+NH2(37)=OH(33)+NH(38) 8.600000e-01 4.010 1.673 DUPLICATE

653.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.4	+6.7	+7.0

Arrhenius(A=(3.3e+06,'cm^3/(mol*s)'), n=1.949, Ea=(-217,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -24.74

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); NH2(37), NH(38); OH(33)+NH2(37)=NH(38)+H2O(3) 3.300000e+06 1.949 -0.217

657.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.1	+3.2	+3.3

Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=0.64, Ea=(811,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -53.56

! Library reaction: NOx2018 ! Flux pairs: HO2(53), HON(105); NH2(37), H2O(3); HO2(53)+NH2(37)=HON(105)+H2O(3) 2.100000e+07 0.640 0.811

658.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.0	+0.5	+2.7	+3.8

Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0.4872, Ea=(29050,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 31.54
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 29.90

! Library reaction: NOx2018 ! Flux pairs: O2(2), H2NO(104); NH2(37), O(30); O2(2)+NH2(37)=O(30)+H2NO(104) 2.600000e+11 0.487 29.050

660.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.2	+5.9	+6.3

Arrhenius(A=(5.6,'cm^3/(mol*s)'), n=3.53, Ea=(552,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.07
S298 (cal/mol*K) = -3.78
G298 (kcal/mol) = -12.94

! Library reaction: NOx2018 ! Flux pairs: NH2(37), NH3(6); NH2(37), NH(38); NH2(37)+NH2(37)=NH(38)+NH3(6) 5.600000e+00 3.530 0.552

661.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+5.3	+5.8	+6.1

Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.46, Ea=(107,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.19
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -26.06

! Library reaction: NOx2018 ! Flux pairs: NH2(37), NH3(6); NH(38), N(36); NH(38)+NH2(37)=N(36)+NH3(6) 9.600000e+03 2.460 0.107

662.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 17.48
G298 (kcal/mol) = -58.39

! Library reaction: NOx2018 ! Flux pairs: NH2(37), N2(4); N(36), H(32); N(36), H(32); N(36)+NH2(37)=N2(4)+H(32)+H(32) 7.000000e+13 0.000 0.000

665.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.7	+5.7	+5.7

Arrhenius(A=(4.3e+10,'cm^3/(mol*s)'), n=0.294, Ea=(-866,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.16
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = 1.56

! Library reaction: NOx2018 ! Flux pairs: NO(5), OH(33); NH2(37), NNH(106); NO(5)+NH2(37)=OH(33)+NNH(106) 4.300000e+10 0.294 -0.866

669.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.94
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = -24.10

! Library reaction: NOx2018 ! Flux pairs: NH(38), N(36); H(32), H2(17); H(32)+NH(38)=N(36)+H2(17) 3.000000e+13 0.000 0.000

670.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = -5.32
G298 (kcal/mol) = -69.78

! Library reaction: NOx2018 ! Flux pairs: O(30), NO(5); NH(38), H(32); O(30)+NH(38)=NO(5)+H(32) 9.200000e+13 0.000 0.000

671.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.3	+7.3

Arrhenius(A=(3.2e+14,'cm^3/(mol*s)'), n=-0.376, Ea=(-46,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -15.06

! Library reaction: NOx2018 ! Flux pairs: OH(33), HNO(103); NH(38), H(32); OH(33)+NH(38)=H(32)+HNO(103) 3.200000e+14 -0.376 -0.046

672.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.5	+6.8	+7.0

Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.733, Ea=(-576,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.50
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -37.86

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); NH(38), N(36); OH(33)+NH(38)=N(36)+H2O(3) 1.600000e+07 1.733 -0.576

673.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.4	+5.4	+5.9

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(13850,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -0.52

! Library reaction: NOx2018 ! Flux pairs: O2(2), HNO(103); NH(38), O(30); O2(2)+NH(38)=O(30)+HNO(103) 2.400000e+13 0.000 13.850

674.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.7	+4.8	+4.8

Arrhenius(A=(9.9e+10,'cm^3/(mol*s)'), n=0, Ea=(1530,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -55.24

! Library reaction: NOx2018 ! Flux pairs: O2(2), NO(5); NH(38), OH(33); O2(2)+NH(38)=NO(5)+OH(33) 9.900000e+10 0.000 1.530

675.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.3	+6.0	+6.5

Arrhenius(A=(0.57,'cm^3/(mol*s)'), n=3.88, Ea=(342,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.12
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -13.12

! Library reaction: NOx2018 ! Flux pairs: NH(38), NH2(37); NH(38), N(36); NH(38)+NH(38)=N(36)+NH2(37) 5.700000e-01 3.880 0.342

676.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -146.57
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -144.57

! Library reaction: NOx2018 ! Flux pairs: NH(38), N2(4); N(36), H(32); N(36)+NH(38)=N2(4)+H(32) 3.000000e+13 0.000 0.000

677.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+6.9

Arrhenius(A=(2.7e+15,'cm^3/(mol*s)'), n=-0.78, Ea=(20,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -35.76
S298 (cal/mol*K) = -12.28
G298 (kcal/mol) = -32.10

! Library reaction: NOx2018 ! Flux pairs: NO(5), N2O(7); NH(38), H(32); NO(5)+NH(38)=N2O(7)+H(32) 2.700000e+15 -0.780 0.020

678.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.5	+6.4	+6.3

Arrhenius(A=(6.8e+14,'cm^3/(mol*s)'), n=-0.78, Ea=(20,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -98.74
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -97.99

! Library reaction: NOx2018 ! Flux pairs: NO(5), OH(33); NH(38), N2(4); NO(5)+NH(38)=N2(4)+OH(33) 6.800000e+14 -0.780 0.020

679.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -14.99

! Library reaction: NOx2018 ! Flux pairs: HONO(107), NO2(29); NH(38), NH2(37); NH(38)+HONO(107)=NO2(29)+NH2(37) 1.000000e+13 0.000 0.000

680.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(4.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -65.48
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -64.28

! Library reaction: NOx2018 ! Flux pairs: NO2(29), N2O(7); NH(38), OH(33); NO2(29)+NH(38)=N2O(7)+OH(33) 4.100000e+12 0.000 0.000

681.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.89
S298 (cal/mol*K) = 1.16
G298 (kcal/mol) = -47.24

! Library reaction: NOx2018 ! Flux pairs: NO2(29), HNO(103); NH(38), NO(5); NO2(29)+NH(38)=NO(5)+HNO(103) 5.900000e+12 0.000 0.000

682.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.83
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -46.59

! Library reaction: NOx2018 ! Flux pairs: OH(33), NO(5); N(36), H(32); N(36)+OH(33)=NO(5)+H(32) 3.800000e+13 0.000 0.000

683.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.4	+6.1	+6.4

Arrhenius(A=(6.4e+09,'cm^3/(mol*s)'), n=1, Ea=(6280,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -32.05

! Library reaction: NOx2018 ! Flux pairs: O2(2), NO(5); N(36), O(30); O2(2)+N(36)=O(30)+NO(5) 6.400000e+09 1.000 6.280

684.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(9.4e+12,'cm^3/(mol*s)'), n=0.14, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.20
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = -74.79

! Library reaction: NOx2018 ! Flux pairs: NO(5), O(30); N(36), N2(4); N(36)+NO(5)=O(30)+N2(4) 9.400000e+12 0.140 0.000

685.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+9.0	+9.0	+9.0

Arrhenius(A=(1e+09,'s^-1'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = 19.62
G298 (kcal/mol) = -13.36

! Library reaction: NOx2018 ! Flux pairs: NNH(106), N2(4); NNH(106), H(32); NNH(106)=N2(4)+H(32) 1.000000e+09 0.000 0.000

686.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -111.71
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -110.53

! Library reaction: NOx2018 ! Flux pairs: NNH(106), N2(4); H(32), H2(17); H(32)+NNH(106)=N2(4)+H2(17) 1.000000e+14 0.000 0.000

687.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.4	+7.4

Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=-0.274, Ea=(-22,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.33
S298 (cal/mol*K) = -12.07
G298 (kcal/mol) = -43.74

! Library reaction: NOx2018 ! Flux pairs: O(30), N2O(7); NNH(106), H(32); O(30)+NNH(106)=N2O(7)+H(32) 1.900000e+14 -0.274 -0.022

688.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0.145, Ea=(-217,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -110.32
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -109.62

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); NNH(106), N2(4); O(30)+NNH(106)=N2(4)+OH(33) 1.200000e+13 0.145 -0.217

689.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+7.0	+7.0

Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0.381, Ea=(-409,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.57
S298 (cal/mol*K) = 0.20
G298 (kcal/mol) = -11.64

! Library reaction: NOx2018 ! Flux pairs: O(30), NO(5); NNH(106), NH(38); O(30)+NNH(106)=NO(5)+NH(38) 5.200000e+11 0.381 -0.409

690.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -126.27
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -124.28

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); NNH(106), N2(4); OH(33)+NNH(106)=N2(4)+H2O(3) 5.000000e+13 0.000 0.000

691.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(5.6e+14,'cm^3/(mol*s)'), n=-0.385, Ea=(-13,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.76
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -56.12

! Library reaction: NOx2018 ! Flux pairs: O2(2), HO2(53); NNH(106), N2(4); O2(2)+NNH(106)=N2(4)+HO2(53) 5.600000e+14 -0.385 -0.013

692.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -100.90
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -99.54

! Library reaction: NOx2018 ! Flux pairs: NNH(106), N2(4); NH(38), NH2(37); NH(38)+NNH(106)=N2(4)+NH2(37) 5.000000e+13 0.000 0.000

693.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -114.97
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = -112.49

! Library reaction: NOx2018 ! Flux pairs: NNH(106), N2(4); NH2(37), NH3(6); NNH(106)+NH2(37)=N2(4)+NH3(6) 5.000000e+13 0.000 0.000

694.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.12
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -54.90

! Library reaction: NOx2018 ! Flux pairs: NO(5), HNO(103); NNH(106), N2(4); NO(5)+NNH(106)=N2(4)+HNO(103) 5.000000e+13 0.000 0.000

695.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.6	+0.1	+3.8	+5.4
log₁₀(k(10 bar)/[mole,m,s])	-12.1	+0.9	+4.7	+6.4

Troe(arrheniusHigh=Arrhenius(A=(1.4e+20,'s^-1'), n=-1.31, Ea=(64080,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+37,'cm^3/(mol*s)'), n=-5.96, Ea=(66783,'cal/mol'), T0=(1,'K')), alpha=0.31, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = 34.42
G298 (kcal/mol) = 52.75

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), OH(33); NH2OH(108), NH2(37); NH2OH(108)(+M)=OH(33)+NH2(37)(+M) 1.400e+20 -1.310 64.080 LOW/ 5.400e+37 -5.960 66.783 / TROE/ 3.100e-01 1e-30 1e+30 1e+30 /

696.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.8	+6.5	+6.9

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6249,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.18
S298 (cal/mol*K) = 3.54
G298 (kcal/mol) = -20.24

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), HNOH(109); H(32), H2(17); H(32)+NH2OH(108)=H2(17)+HNOH(109) 4.800000e+08 1.500 6.249

697.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.8	+6.4	+6.8

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5067,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.98
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = -29.05

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), H2NO(104); H(32), H2(17); H(32)+NH2OH(108)=H2(17)+H2NO(104) 2.400000e+08 1.500 5.067

698.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.2	+6.7	+7.0

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(3865,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.78
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = -19.33

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), HNOH(109); O(30), OH(33); O(30)+NH2OH(108)=OH(33)+HNOH(109) 3.300000e+08 1.500 3.865

699.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.1	+6.6	+6.9

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(3010,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.58
S298 (cal/mol*K) = 11.96
G298 (kcal/mol) = -28.15

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), H2NO(104); O(30), OH(33); O(30)+NH2OH(108)=OH(33)+H2NO(104) 1.700000e+08 1.500 3.010

700.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+7.0	+7.2

Arrhenius(A=(15000,'cm^3/(mol*s)'), n=2.61, Ea=(-3537,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.74
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -34.00

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), HNOH(109); OH(33), H2O(3); OH(33)+NH2OH(108)=H2O(3)+HNOH(109) 1.500000e+04 2.610 -3.537

701.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.3	+6.6	+6.8

Arrhenius(A=(150000,'cm^3/(mol*s)'), n=2.28, Ea=(-1296,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.54
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = -42.81

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), H2NO(104); OH(33), H2O(3); OH(33)+NH2OH(108)=H2O(3)+H2NO(104) 1.500000e+05 2.280 -1.296

702.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.1	+5.8	+6.3

Arrhenius(A=(0.11,'cm^3/(mol*s)'), n=4, Ea=(-97,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -22.20

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), HNOH(109); NH2(37), NH3(6); NH2(37)+NH2OH(108)=HNOH(109)+NH3(6) 1.100000e-01 4.000 -0.097

703.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.5	+6.0	+6.4

Arrhenius(A=(9.5,'cm^3/(mol*s)'), n=3.42, Ea=(-1013,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.24
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -31.01

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), H2NO(104); NH2(37), NH3(6); NH2(37)+NH2OH(108)=H2NO(104)+NH3(6) 9.500000e+00 3.420 -1.013

704.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+4.3	+5.2	+5.8

Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.4, Ea=(1564,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -9.25

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), HNOH(109); NH(38), NH2(37); NH(38)+NH2OH(108)=NH2(37)+HNOH(109) 2.900000e-03 4.400 1.564

705.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.4	+5.4	+6.1

Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.6, Ea=(2424,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.17
S298 (cal/mol*K) = 9.74
G298 (kcal/mol) = -18.07

! Library reaction: NOx2018 ! Flux pairs: NH2OH(108), H2NO(104); NH(38), NH2(37); NH(38)+NH2OH(108)=NH2(37)+H2NO(104) 1.500000e-03 4.600 2.424

706.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.6	+6.3

Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(9557,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = 0.98
G298 (kcal/mol) = -2.80

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); NH2OH(108), HNOH(109); HO2(53)+NH2OH(108)=H2O2(54)+HNOH(109) 2.900000e+04 2.690 9.557

707.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.8	+5.8	+6.3

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(6418,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = 7.74
G298 (kcal/mol) = -11.62

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); NH2OH(108), H2NO(104); HO2(53)+NH2OH(108)=H2O2(54)+H2NO(104) 1.400000e+04 2.690 6.418

708.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.2	-3.1	+0.9	+2.8
log₁₀(k(10 bar)/[mole,m,s])	-15.2	-2.1	+1.9	+3.8

ThirdBody(arrheniusLow=Arrhenius(A=(2.8e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(64915,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 10})

H298 (kcal/mol) = 61.00
S298 (cal/mol*K) = 17.59
G298 (kcal/mol) = 55.76

! Library reaction: NOx2018 ! Flux pairs: H2NO(104), H(32); H2NO(104), HNO(103); H2NO(104)+M=H(32)+HNO(103)+M 2.800e+24 -2.830 64.915

709.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.6	+2.5	+4.8	+5.8
log₁₀(k(10 bar)/[mole,m,s])	-4.6	+3.5	+5.8	+6.8

ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+29,'cm^3/(mol*s)'), n=-4, Ea=(44000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 10})

H298 (kcal/mol) = 6.80
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = 8.81

! Library reaction: NOx2018 ! Flux pairs: H2NO(104), HNOH(109); H2NO(104)+M=HNOH(109)+M 1.100e+29 -4.000 44.000

710.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+7.0	+7.5	+7.9

Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -43.20
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -41.41

! Library reaction: NOx2018 ! Flux pairs: H2NO(104), HNO(103); H(32), H2(17); H(32)+H2NO(104)=HNO(103)+H2(17) 3.000000e+07 2.000 2.000

711.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -15.37

! Library reaction: NOx2018 ! Flux pairs: H2NO(104), OH(33); H(32), NH2(37); H(32)+H2NO(104)=OH(33)+NH2(37) 5.000000e+13 0.000 0.000

712.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+7.0	+7.5	+7.9

Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.80
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -40.50

! Library reaction: NOx2018 ! Flux pairs: H2NO(104), HNO(103); O(30), OH(33); O(30)+H2NO(104)=OH(33)+HNO(103) 3.000000e+07 2.000 2.000

714.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-1600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.53
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -23.97

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); H2NO(104), HNO(103); HO2(53)+H2NO(104)=HNO(103)+H2O2(54) 2.900000e+04 2.690 -1.600

719.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.7	-2.0	+1.6	+3.3
log₁₀(k(10 bar)/[mole,m,s])	-12.7	-1.0	+2.6	+4.3

ThirdBody(arrheniusLow=Arrhenius(A=(2e+24,'cm^3/(mol*s)'), n=-2.84, Ea=(58934,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 10})

H298 (kcal/mol) = 54.20
S298 (cal/mol*K) = 24.35
G298 (kcal/mol) = 46.95

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), H(32); HNOH(109), HNO(103); HNOH(109)+M=H(32)+HNO(103)+M 2.000e+24 -2.840 58.934

720.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.01
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -24.18

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), OH(33); H(32), NH2(37); H(32)+HNOH(109)=OH(33)+NH2(37) 4.000000e+13 0.000 0.000

721.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+7.1	+7.4	+7.6

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(378,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -50.00
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -50.22

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), HNO(103); H(32), H2(17); H(32)+HNOH(109)=HNO(103)+H2(17) 4.800000e+08 1.500 0.378

722.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+8.0	+8.0

MultiArrhenius(arrhenius=[Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-358,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -48.60
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -49.32

! Library reaction: NOx2018 O(30)+HNOH(109)=OH(33)+HNO(103) 7.000000e+13 0.000 0.000 DUPLICATE ! Library reaction: NOx2018 O(30)+HNOH(109)=OH(33)+HNO(103) 3.300000e+08 1.500 -0.358 DUPLICATE

723.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.1

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.56
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -63.98

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), HNO(103); OH(33), H2O(3); OH(33)+HNOH(109)=HNO(103)+H2O(3) 2.400000e+06 2.000 -1.192

724.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-1600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.33
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -32.79

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); HNOH(109), HNO(103); HO2(53)+HNOH(109)=HNO(103)+H2O2(54) 2.900000e+04 2.690 -1.600

725.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-1600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -35.77
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -34.17

! Library reaction: NOx2018 ! Flux pairs: HO2(53), O2(2); HNOH(109), NH2OH(108); HO2(53)+HNOH(109)=O2(2)+NH2OH(108) 2.900000e+04 2.690 -1.600

726.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+1.0	+2.8	+3.7

Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 4.95
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = 4.18

! Library reaction: NOx2018 ! Flux pairs: O2(2), HO2(53); HNOH(109), HNO(103); O2(2)+HNOH(109)=HO2(53)+HNO(103) 3.000000e+12 0.000 25.000

727.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-1152,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.26
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -52.18

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), HNO(103); NH2(37), NH3(6); NH2(37)+HNOH(109)=HNO(103)+NH3(6) 1.800000e+06 1.940 -1.152

728.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.3	+5.5	+5.6

Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.40
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -24.25

! Library reaction: NOx2018 ! Flux pairs: NO2(29), HONO(107); HNOH(109), HNO(103); NO2(29)+HNOH(109)=HNO(103)+HONO(107) 6.000000e+11 0.000 2.000

729.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.4	+4.2	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+6.0	+5.4	+5.2	+5.0

Troe(arrheniusHigh=Arrhenius(A=(1.5e+15,'cm^3/(mol*s)'), n=-0.41, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.4e+14,'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550,'cal/mol'), T0=(1,'K')), alpha=0.82, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={Molecule(smiles="N#N"): 1.6})

H298 (kcal/mol) = -48.61
S298 (cal/mol*K) = -23.73
G298 (kcal/mol) = -41.54

! Library reaction: NOx2018 ! Flux pairs: NO(5), HNO(103); H(32), HNO(103); NO(5)+H(32)(+M)=HNO(103)(+M) 1.500e+15 -0.410 0.000 LOW/ 2.400e+14 0.206 -1.550 / TROE/ 8.200e-01 1e-30 1e+30 1e+30 /

730.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.5	+7.7	+7.9

Arrhenius(A=(6.6e+10,'cm^3/(mol*s)'), n=0.94, Ea=(495,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.59
S298 (cal/mol*K) = 0.12
G298 (kcal/mol) = -55.63

! Library reaction: NOx2018 ! Flux pairs: HNO(103), NO(5); H(32), H2(17); H(32)+HNO(103)=NO(5)+H2(17) 6.600000e+10 0.940 0.495

731.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.19
S298 (cal/mol*K) = 1.78
G298 (kcal/mol) = -54.72

! Library reaction: NOx2018 ! Flux pairs: HNO(103), NO(5); O(30), OH(33); O(30)+HNO(103)=NO(5)+OH(33) 2.300000e+13 0.000 0.000

738.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.6	+4.8	+4.2	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+5.7	+5.2	+4.8

Troe(arrheniusHigh=Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.75, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.72e+24,'cm^6/(mol^2*s)'), n=-2.87, Ea=(1550,'cal/mol'), T0=(1,'K')), alpha=0.75, T3=(1000,'K'), T1=(100000,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -73.09
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -64.09

! Library reaction: NOx2018 ! Flux pairs: O(30), NO2(29); NO(5), NO2(29); O(30)+NO(5)(+M)=NO2(29)(+M) 1.300e+15 -0.750 0.000 LOW/ 4.720e+24 -2.870 1.550 / TROE/ 7.500e-01 1e+03 1e+05 1e+30 /

739.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.1	+8.1

Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(362,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.72
S298 (cal/mol*K) = 8.25
G298 (kcal/mol) = -32.18

! Library reaction: NOx2018 ! Flux pairs: NO2(29), NO(5); H(32), OH(33); NO2(29)+H(32)=NO(5)+OH(33) 1.300000e+14 0.000 0.362

740.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.4	+6.3

Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=-0.52, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.05
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = -46.72

! Library reaction: NOx2018 ! Flux pairs: NO2(29), O2(2); O(30), NO(5); O(30)+NO2(29)=O2(2)+NO(5) 1.100000e+14 -0.520 0.000

746.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.8	+0.0	+2.6	+4.1

MultiArrhenius(arrhenius=[Arrhenius(A=(18,'cm^3/(mol*s)'), n=3.51, Ea=(26300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(24,'cm^3/(mol*s)'), n=3.62, Ea=(35800,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 25.60
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = 25.97

! Library reaction: NOx2018 NO2(29)+H2(17)=H(32)+HONO(107) 1.800000e+01 3.510 26.300 DUPLICATE ! Library reaction: NOx2018 NO2(29)+H2(17)=H(32)+HONO(107) 2.400000e+01 3.620 35.800 DUPLICATE

747.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.2	+6.8	+7.0

Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0.86, Ea=(5000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.27
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = -2.52

! Library reaction: NOx2018 ! Flux pairs: HONO(107), HNO(103); H(32), OH(33); H(32)+HONO(107)=OH(33)+HNO(103) 5.600000e+10 0.860 5.000

748.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.7	+6.4	+6.7

Arrhenius(A=(8.1e+06,'cm^3/(mol*s)'), n=1.89, Ea=(3850,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -69.88
S298 (cal/mol*K) = 6.80
G298 (kcal/mol) = -71.90

! Library reaction: NOx2018 ! Flux pairs: HONO(107), NO(5); H(32), H2O(3); H(32)+HONO(107)=NO(5)+H2O(3) 8.100000e+06 1.890 3.850

749.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.8	+6.2	+6.4

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5960,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = 2.89
G298 (kcal/mol) = -25.06

! Library reaction: NOx2018 ! Flux pairs: HONO(107), NO2(29); O(30), OH(33); O(30)+HONO(107)=NO2(29)+OH(33) 1.200000e+13 0.000 5.960

751.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.0	-1.8	+0.5	+1.7

Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(32700,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.06
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = 1.26

! Library reaction: NOx2018 ! Flux pairs: HONO(107), HONO2(112); NO2(29), NO(5); NO2(29)+HONO(107)=NO(5)+HONO2(112) 2.000000e+11 0.000 32.700

754.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.7	-1.0	+1.9	+3.4

Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.15, Ea=(31100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 33.37
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = 34.22

! Library reaction: NOx2018 ! Flux pairs: NO2(29), HNO2(110); H2(17), H(32); NO2(29)+H2(17)=H(32)+HNO2(110) 2.400000e+02 3.150 31.100

755.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+6.3	+6.7	+7.0

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.97
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -33.31

! Library reaction: NOx2018 ! Flux pairs: HNO2(110), NO2(29); O(30), OH(33); O(30)+HNO2(110)=NO2(29)+OH(33) 1.700000e+08 1.500 2.000

757.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.6	+4.9	+4.4	+4.0
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+5.8	+5.3	+4.9

Troe(arrheniusHigh=Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0.24, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.5e+20,'cm^6/(mol^2*s)'), n=-1.5, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.71, T3=(1e-30,'K'), T1=(1700,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -48.55
S298 (cal/mol*K) = -33.23
G298 (kcal/mol) = -38.64

! Library reaction: NOx2018 ! Flux pairs: O(30), NO3(111); NO2(29), NO3(111); O(30)+NO2(29)(+M)=NO3(111)(+M) 3.500e+12 0.240 0.000 LOW/ 2.500e+20 -1.500 0.000 / TROE/ 7.100e-01 1e-30 1.7e+03 1e+30 /

758.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.26
S298 (cal/mol*K) = 11.28
G298 (kcal/mol) = -57.62

! Library reaction: NOx2018 ! Flux pairs: NO3(111), NO2(29); H(32), OH(33); NO3(111)+H(32)=NO2(29)+OH(33) 6.000000e+13 0.000 0.000

759.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -70.59
S298 (cal/mol*K) = 5.27
G298 (kcal/mol) = -72.16

! Library reaction: NOx2018 ! Flux pairs: NO3(111), NO2(29); O(30), O2(2); O(30)+NO3(111)=O2(2)+NO2(29) 1.000000e+13 0.000 0.000

763.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+5.4	+4.7	+4.3
log₁₀(k(10 bar)/[mole,m,s])	+6.9	+6.2	+5.7	+5.2

Troe(arrheniusHigh=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.938e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.4, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -48.94
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -37.77

! Library reaction: NOx2018 ! Flux pairs: NO2(29), HONO2(112); OH(33), HONO2(112); NO2(29)+OH(33)(+M)=HONO2(112)(+M) 3.000e+13 0.000 0.000 LOW/ 2.938e+25 -3.000 0.000 / TROE/ 4.000e-01 1e-30 1e+30 1e+30 /

764.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+3.7	+5.1	+5.9

Arrhenius(A=(5.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(16400,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = -1.78

! Library reaction: NOx2018 ! Flux pairs: HONO2(112), NO3(111); H(32), H2(17); H(32)+HONO2(112)=NO3(111)+H2(17) 5.600000e+08 1.500 16.400

765.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.3	+5.4	+6.0

Arrhenius(A=(61,'cm^3/(mol*s)'), n=3.3, Ea=(6285,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -69.82
S298 (cal/mol*K) = 11.22
G298 (kcal/mol) = -73.16

! Library reaction: NOx2018 ! Flux pairs: HONO2(112), NO2(29); H(32), H2O(3); H(32)+HONO2(112)=NO2(29)+H2O(3) 6.100000e+01 3.300 6.285

766.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+5.0	+5.9	+6.4

Arrhenius(A=(380000,'cm^3/(mol*s)'), n=2.3, Ea=(6976,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.66
S298 (cal/mol*K) = 12.67
G298 (kcal/mol) = -33.44

! Library reaction: NOx2018 ! Flux pairs: HONO2(112), HONO(107); H(32), OH(33); H(32)+HONO2(112)=OH(33)+HONO(107) 3.800000e+05 2.300 6.976

767.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+4.3	+4.2	+4.1

Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(-1240,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.56
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -15.54

! Library reaction: NOx2018 ! Flux pairs: HONO2(112), NO3(111); OH(33), H2O(3); OH(33)+HONO2(112)=NO3(111)+H2O(3) 1.000000e+10 0.000 -1.240

768.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.0	-2.7	+1.3	+3.3
log₁₀(k(10 bar)/[mole,m,s])	-14.5	-2.0	+2.1	+4.1

Lindemann(arrheniusHigh=Arrhenius(A=(9.9e+10,'s^-1'), n=0, Ea=(57901,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(57444,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[O][O]"): 1.4, Molecule(smiles="O"): 12, Molecule(smiles="N#N"): 1.7})

H298 (kcal/mol) = 39.83
S298 (cal/mol*K) = 31.69
G298 (kcal/mol) = 30.38

! Library reaction: NOx2018 ! Flux pairs: N2O(7), O(30); N2O(7), N2(4); N2O(7)(+M)=O(30)+N2(4)(+M) 9.900e+10 0.000 57.901 LOW/ 6.000e+14 0.000 57.444 /

769.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+4.4	+5.7	+6.4

Arrhenius(A=(6.4e+07,'cm^3/(mol*s)'), n=1.835, Ea=(13492,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.98
S298 (cal/mol*K) = 9.74
G298 (kcal/mol) = -65.88

! Library reaction: NOx2018 ! Flux pairs: N2O(7), OH(33); H(32), N2(4); N2O(7)+H(32)=N2(4)+OH(33) 6.400000e+07 1.835 13.492

770.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+1.9	+3.9	+4.9

Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(27679,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -35.61
S298 (cal/mol*K) = 6.96
G298 (kcal/mol) = -37.68

! Library reaction: NOx2018 ! Flux pairs: N2O(7), NO(5); O(30), NO(5); O(30)+N2O(7)=NO(5)+NO(5) 9.200000e+13 0.000 27.679

771.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+1.9	+3.9	+4.9

Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(27679,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.31
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -80.42

! Library reaction: NOx2018 ! Flux pairs: N2O(7), O2(2); O(30), N2(4); O(30)+N2O(7)=O2(2)+N2(4) 9.200000e+13 0.000 27.679

775.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.5	+5.7	+6.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.62, Ea=(11783,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.30
S298 (cal/mol*K) = -9.70
G298 (kcal/mol) = -38.41

! Library reaction: NOx2018 ! Flux pairs: NH2(37), N2H2(113); NH2(37), H2(17); NH2(37)+NH2(37)=H2(17)+N2H2(113) 1.700000e+08 1.620 11.783

776.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+2.6	+3.5	+4.1

Arrhenius(A=(72000,'cm^3/(mol*s)'), n=1.88, Ea=(8802,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.27
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -14.38

! Library reaction: NOx2018 ! Flux pairs: NH2(37), H2N2(114); NH2(37), H2(17); NH2(37)+NH2(37)=H2(17)+H2N2(114) 7.200000e+04 1.880 8.802

777.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.8	+7.8	+7.7

Arrhenius(A=(4.3e+14,'cm^3/(mol*s)'), n=-0.272, Ea=(-77,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.49
S298 (cal/mol*K) = -10.26
G298 (kcal/mol) = -27.43

! Library reaction: NOx2018 ! Flux pairs: NH2(37), N2H2(113); NH(38), H(32); NH(38)+NH2(37)=H(32)+N2H2(113) 4.300000e+14 -0.272 -0.077

778.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.5	+6.1	+6.5

Arrhenius(A=(10,'cm^3/(mol*s)'), n=3.46, Ea=(-467,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.31
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -4.77

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), OH(33); NH2(37), N2H3(115); NH2(37)+HNOH(109)=OH(33)+N2H3(115) 1.000000e+01 3.460 -0.467

779.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.4	+7.3

Arrhenius(A=(8.8e+16,'cm^3/(mol*s)'), n=-1.08, Ea=(1113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -53.84
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -52.32

! Library reaction: NOx2018 ! Flux pairs: HNOH(109), H2O(3); NH2(37), H2N2(114); NH2(37)+HNOH(109)=H2O(3)+H2N2(114) 8.800000e+16 -1.080 1.113

780.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.9	+6.0	+5.2	+4.5
log₁₀(k(10 bar)/[mole,m,s])	+7.3	+6.6	+6.0	+5.4

Troe(arrheniusHigh=Arrhenius(A=(5.6e+14,'cm^3/(mol*s)'), n=-0.414, Ea=(66,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.6e+34,'cm^6/(mol^2*s)'), n=-5.49, Ea=(1987,'cal/mol'), T0=(1,'K')), alpha=0.31, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -36.19
G298 (kcal/mol) = -54.80

! Library reaction: NOx2018 ! Flux pairs: NH2(37), N2H4(116); NH2(37), N2H4(116); NH2(37)+NH2(37)(+M)=N2H4(116)(+M) 5.600e+14 -0.414 0.066 LOW/ 1.600e+34 -5.490 1.987 / TROE/ 3.100e-01 1e-30 1e+30 1e+30 /

781.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-18.6	-2.2	+3.2	+6.0

Arrhenius(A=(1.4e+14,'s^-1'), n=0, Ea=(74911,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 48.31
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = 40.42

! Library reaction: NOx2018 ! Flux pairs: N2H4(116), H2(17); N2H4(116), H2N2(114); N2H4(116)=H2(17)+H2N2(114) 1.400000e+14 0.000 74.911

782.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.3	+6.5	+6.6

Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.92
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -22.96

! Library reaction: NOx2018 ! Flux pairs: N2H4(116), N2H3(115); H(32), H2(17); H(32)+N2H4(116)=H2(17)+N2H3(115) 7.000000e+12 0.000 2.500

783.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+1.8	+2.7	+3.2

Arrhenius(A=(230000,'cm^3/(mol*s)'), n=1.42, Ea=(8202,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.87
S298 (cal/mol*K) = 8.24
G298 (kcal/mol) = -44.33

! Library reaction: NOx2018 ! Flux pairs: N2H4(116), NH3(6); H(32), NH2(37); H(32)+N2H4(116)=NH2(37)+NH3(6) 2.300000e+05 1.420 8.202

784.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.5	+5.4	+5.3

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-1270,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = 5.14
G298 (kcal/mol) = -22.06

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); N2H4(116), N2H3(115); O(30)+N2H4(116)=OH(33)+N2H3(115) 1.500000e+11 0.000 -1.270

785.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+5.7	+5.6	+5.6

Arrhenius(A=(2.9e+11,'cm^3/(mol*s)'), n=0, Ea=(-1270,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -93.08
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -93.64

! Library reaction: NOx2018 ! Flux pairs: O(30), H2O(3); N2H4(116), N2H2(113); O(30)+N2H4(116)=H2O(3)+N2H2(113) 2.900000e+11 0.000 -1.270

786.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.2	+7.2	+7.1

Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-318,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.48
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -36.72

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); N2H4(116), N2H3(115); OH(33)+N2H4(116)=H2O(3)+N2H3(115) 1.300000e+13 0.000 -0.318

787.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+5.0	+6.0	+6.6

Arrhenius(A=(0.76,'cm^3/(mol*s)'), n=4, Ea=(4048,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.18
S298 (cal/mol*K) = -0.86
G298 (kcal/mol) = -24.92

! Library reaction: NOx2018 ! Flux pairs: N2H4(116), N2H3(115); NH2(37), NH3(6); NH2(37)+N2H4(116)=NH3(6)+N2H3(115) 7.600000e-01 4.000 4.048

788.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.2	-1.5	+1.3	+2.8

Arrhenius(A=(60,'cm^3/(mol*s)'), n=3.16, Ea=(30845,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 33.67
S298 (cal/mol*K) = 3.36
G298 (kcal/mol) = 32.67

! Library reaction: NOx2018 ! Flux pairs: NO(5), HNO(103); N2H4(116), N2H3(115); NO(5)+N2H4(116)=HNO(103)+N2H3(115) 6.000000e+01 3.160 30.845

789.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.4	+4.6	+5.3

Arrhenius(A=(82,'cm^3/(mol*s)'), n=3.13, Ea=(8860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.68
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 3.01

! Library reaction: NOx2018 ! Flux pairs: NO2(29), HONO(107); N2H4(116), N2H3(115); NO2(29)+N2H4(116)=HONO(107)+N2H3(115) 8.200000e+01 3.130 8.860

790.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.1	+4.4	+5.2

Arrhenius(A=(0.024,'cm^3/(mol*s)'), n=4.14, Ea=(7946,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 11.45
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 11.26

! Library reaction: NOx2018 ! Flux pairs: NO2(29), HNO2(110); N2H4(116), N2H3(115); NO2(29)+N2H4(116)=HNO2(110)+N2H3(115) 2.400000e-02 4.140 7.946

791.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+7.3	+7.5	+7.7

Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(3871,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.20
S298 (cal/mol*K) = -23.01
G298 (kcal/mol) = -39.35

! Library reaction: NOx2018 ! Flux pairs: H(32), N2H3(115); N2H2(113), N2H3(115); H(32)+N2H2(113)=N2H3(115) 1.300000e+14 0.000 3.871

792.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.1	+7.3

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-10,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.00
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -57.83

! Library reaction: NOx2018 ! Flux pairs: N2H3(115), N2H2(113); H(32), H2(17); H(32)+N2H3(115)=H2(17)+N2H2(113) 2.400000e+08 1.500 -0.010

793.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.9	+7.1	+7.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-646,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.60
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -56.92

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); N2H3(115), N2H2(113); O(30)+N2H3(115)=OH(33)+N2H2(113) 1.700000e+08 1.500 -0.646

794.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -43.29
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -44.55

! Library reaction: NOx2018 ! Flux pairs: O(30), HNO(103); N2H3(115), NH2(37); O(30)+N2H3(115)=HNO(103)+NH2(37) 3.000000e+13 0.000 0.000

795.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.32
S298 (cal/mol*K) = 27.96
G298 (kcal/mol) = -3.01

! Library reaction: NOx2018 ! Flux pairs: O(30), NO(5); N2H3(115), H(32); N2H3(115), NH2(37); O(30)+N2H3(115)=>NO(5)+H(32)+NH2(37) 3.000000e+13 0.000 0.000

796.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -71.58

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); N2H3(115), N2H2(113); OH(33)+N2H3(115)=H2O(3)+N2H2(113) 1.200000e+06 2.000 -1.192

797.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.53
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = -47.55

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); N2H3(115), H2N2(114); OH(33)+N2H3(115)=H2O(3)+H2N2(114) 3.000000e+13 0.000 0.000

798.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+2.7	+3.8	+4.4

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.94
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -47.41

! Library reaction: NOx2018 ! Flux pairs: OH(33), HNO(103); N2H3(115), NH3(6); OH(33)+N2H3(115)=HNO(103)+NH3(6) 1.000000e+12 0.000 15.000

799.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.6	+6.9	+7.2

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(-1600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.33
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -40.39

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); N2H3(115), N2H2(113); HO2(53)+N2H3(115)=H2O2(54)+N2H2(113) 1.400000e+04 2.690 -1.600

800.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.3	+5.8	+6.1

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(2126,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.03
S298 (cal/mol*K) = -5.33
G298 (kcal/mol) = -31.44

! Library reaction: NOx2018 ! Flux pairs: HO2(53), O2(2); N2H3(115), N2H4(116); HO2(53)+N2H3(115)=O2(2)+N2H4(116) 9.200000e+05 1.940 2.126

801.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.3	+6.5

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-1152,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.26
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -59.78

! Library reaction: NOx2018 ! Flux pairs: N2H3(115), N2H2(113); NH2(37), NH3(6); NH2(37)+N2H3(115)=N2H2(113)+NH3(6) 9.200000e+05 1.940 -1.152

802.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -35.75

! Library reaction: NOx2018 ! Flux pairs: N2H3(115), H2N2(114); NH2(37), NH3(6); NH2(37)+N2H3(115)=H2N2(114)+NH3(6) 3.000000e+13 0.000 0.000

803.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.19
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -46.84

! Library reaction: NOx2018 ! Flux pairs: N2H3(115), N2H2(113); NH(38), NH2(37); NH(38)+N2H3(115)=NH2(37)+N2H2(113) 2.000000e+13 0.000 0.000

804.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-14.5	-1.2	+2.9	+4.8
log₁₀(k(10 bar)/[mole,m,s])	-13.5	-0.2	+3.9	+5.8

ThirdBody(arrheniusLow=Arrhenius(A=(1.9e+27,'cm^3/(mol*s)'), n=-3.05, Ea=(66107,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 7})

H298 (kcal/mol) = 64.08
S298 (cal/mol*K) = 28.91
G298 (kcal/mol) = 55.47

! Library reaction: NOx2018 ! Flux pairs: N2H2(113), H(32); N2H2(113), NNH(106); N2H2(113)+M=H(32)+NNH(106)+M 1.900e+27 -3.050 66.107

805.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.4	+7.6	+7.7

Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(3128,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.12
S298 (cal/mol*K) = 5.30
G298 (kcal/mol) = -41.70

! Library reaction: NOx2018 ! Flux pairs: N2H2(113), NNH(106); H(32), H2(17); H(32)+N2H2(113)=NNH(106)+H2(17) 1.100000e+14 0.000 3.128

806.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.9	+7.2	+7.4

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(497,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -38.72
S298 (cal/mol*K) = 6.96
G298 (kcal/mol) = -40.80

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); N2H2(113), NNH(106); O(30)+N2H2(113)=OH(33)+NNH(106) 3.300000e+08 1.500 0.497

807.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.88
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = -42.35

! Library reaction: NOx2018 ! Flux pairs: O(30), NO(5); N2H2(113), NH2(37); O(30)+N2H2(113)=NO(5)+NH2(37) 1.000000e+13 0.000 0.000

808.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.7	+6.4	+6.8

Arrhenius(A=(59,'cm^3/(mol*s)'), n=3.4, Ea=(1360,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.68
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = -55.46

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); N2H2(113), NNH(106); OH(33)+N2H2(113)=NNH(106)+H2O(3) 5.900000e+01 3.400 1.360

809.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.7	+5.6	+6.1

Arrhenius(A=(0.088,'cm^3/(mol*s)'), n=4.05, Ea=(1610,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -43.38
S298 (cal/mol*K) = 0.96
G298 (kcal/mol) = -43.66

! Library reaction: NOx2018 ! Flux pairs: N2H2(113), NNH(106); NH2(37), NH3(6); NH2(37)+N2H2(113)=NNH(106)+NH3(6) 8.800000e-02 4.050 1.610

810.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.1

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.31
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -30.72

! Library reaction: NOx2018 ! Flux pairs: N2H2(113), NNH(106); NH(38), NH2(37); NH(38)+N2H2(113)=NNH(106)+NH2(37) 2.400000e+06 2.000 -1.192

811.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.0	+4.9	+5.3

Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(11922,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.27
S298 (cal/mol*K) = -2.01
G298 (kcal/mol) = -4.67

! Library reaction: NOx2018 ! Flux pairs: NO(5), N2O(7); N2H2(113), NH2(37); NO(5)+N2H2(113)=N2O(7)+NH2(37) 4.000000e+12 0.000 11.922

812.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.7	+1.9	+4.5	+5.5

Arrhenius(A=(3.4e+26,'s^-1'), n=-4.83, Ea=(46228,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 40.05
S298 (cal/mol*K) = 28.92
G298 (kcal/mol) = 31.44

! Library reaction: NOx2018 ! Flux pairs: H2N2(114), H(32); H2N2(114), NNH(106); H2N2(114)=H(32)+NNH(106) 3.400000e+26 -4.830 46.228

813.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.7	+2.9	+6.7	+8.6

Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(52785,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 24.94
G298 (kcal/mol) = -79.09

! Library reaction: NOx2018 ! Flux pairs: H2N2(114), N2(4); H2N2(114), H2(17); H2N2(114)=N2(4)+H2(17) 2.500000e+14 0.000 52.785

814.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.4	+3.9	+7.3	+9.0

Arrhenius(A=(1.3e+14,'s^-1'), n=0, Ea=(46931,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.03
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -24.03

! Library reaction: NOx2018 ! Flux pairs: H2N2(114), N2H2(113); H2N2(114)=N2H2(113) 1.300000e+14 0.000 46.931

815.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.6	+7.7

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.15
S298 (cal/mol*K) = 5.31
G298 (kcal/mol) = -65.74

! Library reaction: NOx2018 ! Flux pairs: H2N2(114), NNH(106); H(32), H2(17); H(32)+H2N2(114)=NNH(106)+H2(17) 4.800000e+08 1.500 -0.894

816.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.03
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = -24.03

! Library reaction: NOx2018 ! Flux pairs: H2N2(114), N2H2(113); H(32), H(32); H(32)+H2N2(114)=H(32)+N2H2(113) 7.000000e+13 0.000 0.000

817.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.75
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -64.83

! Library reaction: NOx2018 ! Flux pairs: O(30), OH(33); H2N2(114), NNH(106); O(30)+H2N2(114)=OH(33)+NNH(106) 3.300000e+08 1.500 -0.894

818.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.91
S298 (cal/mol*K) = 4.96
G298 (kcal/mol) = -66.39

! Library reaction: NOx2018 ! Flux pairs: O(30), NO(5); H2N2(114), NH2(37); O(30)+H2N2(114)=NO(5)+NH2(37) 7.000000e+13 0.000 0.000

819.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.1

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -78.71
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -79.49

! Library reaction: NOx2018 ! Flux pairs: OH(33), H2O(3); H2N2(114), NNH(106); OH(33)+H2N2(114)=NNH(106)+H2O(3) 2.400000e+06 2.000 -1.192

820.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 37.90
S298 (cal/mol*K) = 26.91
G298 (kcal/mol) = 29.88

! Library reaction: NOx2018 ! Flux pairs: OH(33), NO(5); H2N2(114), H(32); H2N2(114), NH2(37); OH(33)+H2N2(114)=>NO(5)+H(32)+NH2(37) 2.000000e+12 0.000 0.000

821.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.67
S298 (cal/mol*K) = 32.72
G298 (kcal/mol) = -9.08

! Library reaction: NOx2018 ! Flux pairs: HO2(53), NO(5); H2N2(114), NH2(37); H2N2(114), OH(33); HO2(53)+H2N2(114)=>NO(5)+OH(33)+NH2(37) 9.000000e+12 0.000 0.000

822.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.2	+7.5

Arrhenius(A=(29000,'cm^3/(mol*s)'), n=2.69, Ea=(-1600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.48
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -48.30

! Library reaction: NOx2018 ! Flux pairs: HO2(53), H2O2(54); H2N2(114), NNH(106); HO2(53)+H2N2(114)=NNH(106)+H2O2(54) 2.900000e+04 2.690 -1.600

823.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+4.9	+5.3	+5.5

Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(5961,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.86
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = -19.67

! Library reaction: NOx2018 ! Flux pairs: O2(2), NO2(29); H2N2(114), NH2(37); O2(2)+H2N2(114)=NO2(29)+NH2(37) 1.500000e+12 0.000 5.961

824.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-1152,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -67.41
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -67.70

! Library reaction: NOx2018 ! Flux pairs: H2N2(114), NNH(106); NH2(37), NH3(6); NH2(37)+H2N2(114)=NNH(106)+NH3(6) 1.800000e+06 1.940 -1.152

825.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-41.1	-13.8	-5.2	-1.2
log₁₀(k(10 bar)/[mole,m,s])	-40.1	-12.8	-4.2	-0.2

ThirdBody(arrheniusLow=Arrhenius(A=(3.4e+35,'cm^3/(mol*s)'), n=-5.13, Ea=(133000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="O"): 10, Molecule(smiles="N#N"): 0})

H298 (kcal/mol) = 127.86
S298 (cal/mol*K) = 27.70
G298 (kcal/mol) = 119.61

! Library reaction: NOx2018 ! Flux pairs: HCN(39), H(32); HCN(39), CN(41); HCN(39)+M=H(32)+CN(41)+M 3.400e+35 -5.130 133.000

826.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-41.0	-14.5	-5.9	-1.7

Arrhenius(A=(3.6e+26,'cm^3/(mol*s)'), n=-2.6, Ea=(124890,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 127.86
S298 (cal/mol*K) = 27.70
G298 (kcal/mol) = 119.61

! Library reaction: NOx2018 ! Flux pairs: HCN(39), CN(41); N2(4), H(32); N2(4), N2(4); N2(4)+HCN(39)=N2(4)+H(32)+CN(41) 3.600000e+26 -2.600 124.890

827.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.1	-0.4	+2.9	+4.3
log₁₀(k(10 bar)/[mole,m,s])	-10.1	+0.6	+3.9	+5.3

ThirdBody(arrheniusLow=Arrhenius(A=(1.6e+26,'cm^3/(mol*s)'), n=-3.23, Ea=(54900,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O=C=O"): 2, Molecule(smiles="O"): 7, Molecule(smiles="[Ar]"): 0.7})

H298 (kcal/mol) = 16.16
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = 15.91

! Library reaction: NOx2018 ! Flux pairs: HCN(39), HNC(117); HCN(39)+M=HNC(117)+M 1.600e+26 -3.230 54.900 CO2(21)/2.00/ AR(52)/0.70/

828.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.4	+7.0	+7.4

Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.6, Ea=(1908,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.66
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -22.44

! Library reaction: NOx2018 ! Flux pairs: CN(41), HCN(39); H2(17), H(32); H2(17)+CN(41)=H(32)+HCN(39) 1.100000e+05 2.600 1.908

829.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.0	+5.8	+6.3

Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.64, Ea=(4980,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.84
S298 (cal/mol*K) = -5.02
G298 (kcal/mol) = -6.35

! Library reaction: NOx2018 ! Flux pairs: HCN(39), NCO(118); O(30), H(32); O(30)+HCN(39)=H(32)+NCO(118) 1.400000e+04 2.640 4.980

830.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.4	+5.2	+5.7

Arrhenius(A=(3500,'cm^3/(mol*s)'), n=2.64, Ea=(4980,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.84
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -32.00

! Library reaction: NOx2018 ! Flux pairs: HCN(39), CO(23); O(30), NH(38); O(30)+HCN(39)=NH(38)+CO(23) 3.500000e+03 2.640 4.980

831.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.3	+1.3	+2.9	+3.7

Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=0.4, Ea=(20665,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 25.06
S298 (cal/mol*K) = 5.75
G298 (kcal/mol) = 23.34

! Library reaction: NOx2018 ! Flux pairs: HCN(39), CN(41); O(30), OH(33); O(30)+HCN(39)=OH(33)+CN(41) 4.200000e+10 0.400 20.665

832.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+3.8	+4.9	+5.5

Arrhenius(A=(3.9e+06,'cm^3/(mol*s)'), n=1.83, Ea=(10300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.10
S298 (cal/mol*K) = 1.41
G298 (kcal/mol) = 8.68

! Library reaction: NOx2018 ! Flux pairs: HCN(39), CN(41); OH(33), H2O(3); OH(33)+HCN(39)=H2O(3)+CN(41) 3.900000e+06 1.830 10.300

833.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+3.2	+4.6	+5.3

Arrhenius(A=(59000,'cm^3/(mol*s)'), n=2.4, Ea=(12500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = 10.79

! Library reaction: NOx2018 ! Flux pairs: HCN(39), HOCN(119); OH(33), H(32); OH(33)+HCN(39)=H(32)+HOCN(119) 5.900000e+04 2.400 12.500

834.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.1	+3.9	+4.4

Arrhenius(A=(0.002,'cm^3/(mol*s)'), n=4, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -13.13

! Library reaction: NOx2018 ! Flux pairs: HCN(39), HNCO(120); OH(33), H(32); OH(33)+HCN(39)=H(32)+HNCO(120) 2.000000e-03 4.000 1.000

835.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.0	+3.0	+3.7

Arrhenius(A=(0.00078,'cm^3/(mol*s)'), n=4, Ea=(4000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.43
S298 (cal/mol*K) = 1.67
G298 (kcal/mol) = -21.92

! Library reaction: NOx2018 ! Flux pairs: HCN(39), CO(23); OH(33), NH2(37); OH(33)+HCN(39)=NH2(37)+CO(23) 7.800000e-04 4.000 4.000

836.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-25.3	-8.9	-3.5	-0.7

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(75100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 78.61
S298 (cal/mol*K) = 5.94
G298 (kcal/mol) = 76.84

! Library reaction: NOx2018 ! Flux pairs: HCN(39), CN(41); O2(2), HO2(53); O2(2)+HCN(39)=HO2(53)+CN(41) 3.000000e+13 0.000 75.100

837.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.0	+6.4	+6.7

Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.71, Ea=(1530,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.18
S298 (cal/mol*K) = -11.16
G298 (kcal/mol) = -7.85

! Library reaction: NOx2018 ! Flux pairs: HCN(39), NCCN(121); CN(41), H(32); CN(41)+HCN(39)=H(32)+NCCN(121) 1.500000e+07 1.710 1.530

838.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+7.1	+7.4	+7.5

Arrhenius(A=(7.8e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.16
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = -15.91

! Library reaction: NOx2018 ! Flux pairs: HNC(117), HCN(39); H(32), H(32); H(32)+HNC(117)=H(32)+HCN(39) 7.800000e+13 0.000 3.600

839.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.2	+6.3	+6.4

Arrhenius(A=(4.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.00
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = -47.91

! Library reaction: NOx2018 ! Flux pairs: HNC(117), CO(23); O(30), NH(38); O(30)+HNC(117)=NH(38)+CO(23) 4.600000e+12 0.000 2.200

840.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.7	+6.6	+6.6

Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-479,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -29.04

! Library reaction: NOx2018 ! Flux pairs: HNC(117), HNCO(120); OH(33), H(32); OH(33)+HNC(117)=H(32)+HNCO(120) 3.600000e+12 0.000 -0.479

841.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.6	+5.0	+5.8

Arrhenius(A=(300,'cm^3/(mol*s)'), n=3.16, Ea=(10600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.06
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -7.23

! Library reaction: NOx2018 ! Flux pairs: HNC(117), CN(41); OH(33), H2O(3); OH(33)+HNC(117)=H2O(3)+CN(41) 3.000000e+02 3.160 10.600

842.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.5	+7.6	+7.7

Arrhenius(A=(1.9e+12,'cm^3/(mol*s)'), n=0.46, Ea=(723,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.44
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -78.54

! Library reaction: NOx2018 ! Flux pairs: CN(41), CO(23); O(30), N(36); O(30)+CN(41)=N(36)+CO(23) 1.900000e+12 0.460 0.723

843.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.7	+7.6	+7.6

Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=-0.437, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.90
S298 (cal/mol*K) = -10.77
G298 (kcal/mol) = -29.69

! Library reaction: NOx2018 ! Flux pairs: CN(41), NCO(118); OH(33), H(32); OH(33)+CN(41)=H(32)+NCO(118) 1.000000e+15 -0.437 0.000

844.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.8	+6.8

Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-417,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -15.15

! Library reaction: NOx2018 ! Flux pairs: CN(41), NCO(118); O2(2), O(30); O2(2)+CN(41)=O(30)+NCO(118) 5.800000e+12 0.000 -0.417

845.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.2	+6.2	+6.2

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(-417,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -110.94
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -110.59

! Library reaction: NOx2018 ! Flux pairs: CN(41), CO(23); O2(2), NO(5); O2(2)+CN(41)=NO(5)+CO(23) 1.400000e+12 0.000 -0.417

846.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.4	-1.2	+1.8	+3.4

Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(42100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 14.93
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = 16.90

! Library reaction: NOx2018 ! Flux pairs: CN(41), NCO(118); NO(5), N(36); NO(5)+CN(41)=N(36)+NCO(118) 9.600000e+13 0.000 42.100

847.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.3	+7.2

Arrhenius(A=(5.3e+15,'cm^3/(mol*s)'), n=-0.752, Ea=(344,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.62
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -61.87

! Library reaction: NOx2018 ! Flux pairs: CN(41), NCO(118); NO2(29), NO(5); NO2(29)+CN(41)=NO(5)+NCO(118) 5.300000e+15 -0.752 0.344

848.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.4	+6.3	+6.2

Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.752, Ea=(344,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -121.38
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -119.62

! Library reaction: NOx2018 ! Flux pairs: CN(41), CO(23); NO2(29), N2O(7); NO2(29)+CN(41)=N2O(7)+CO(23) 4.900000e+14 -0.752 0.344

849.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.2	+6.1	+6.0

Arrhenius(A=(3.7e+14,'cm^3/(mol*s)'), n=-0.752, Ea=(344,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -208.73
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -206.10

! Library reaction: NOx2018 ! Flux pairs: CN(41), CO2(21); NO2(29), N2(4); NO2(29)+CN(41)=N2(4)+CO2(21) 3.700000e+14 -0.752 0.344

850.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = -3.97
G298 (kcal/mol) = -78.07

! Library reaction: NOx2018 ! Flux pairs: CN(41), HCN(39); HNO(103), NO(5); HNO(103)+CN(41)=NO(5)+HCN(39) 1.800000e+13 0.000 0.000

851.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.26
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -48.41

! Library reaction: NOx2018 ! Flux pairs: CN(41), HCN(39); HONO(107), NO2(29); HONO(107)+CN(41)=NO2(29)+HCN(39) 1.200000e+13 0.000 0.000

852.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.4	+6.1	+6.4

Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(9670,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -16.56

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NCO(118); CN(41), HCN(39); CN(41)+HNCO(120)=NCO(118)+HCN(39) 3.200000e+13 0.000 9.670

853.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.8	+6.5	+6.9

Arrhenius(A=(7.7e+13,'cm^3/(mol*s)'), n=0, Ea=(9430,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.19
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -0.04

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO(23); CN(41), HNCN(122); CN(41)+HNCO(120)=CO(23)+HNCN(122) 7.700000e+13 0.000 9.430

854.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.1

Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-308,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -1.40
G298 (kcal/mol) = -54.22

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); CN(41), NCN(123); CN(41)+NCO(118)=CO(23)+NCN(123) 1.300000e+13 0.000 -0.308

855.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-26.2	-7.7	-1.6	+1.4
log₁₀(k(10 bar)/[mole,m,s])	-25.2	-6.7	-0.6	+2.4

ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+16,'cm^3/(mol*s)'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.5})

H298 (kcal/mol) = 87.36
S298 (cal/mol*K) = 33.44
G298 (kcal/mol) = 77.40

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NH(38); HNCO(120), CO(23); HNCO(120)+M=NH(38)+CO(23)+M 1.100e+16 0.000 86.000

856.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.5	+6.1	+6.5

Arrhenius(A=(36000,'cm^3/(mol*s)'), n=2.49, Ea=(2345,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.03
S298 (cal/mol*K) = 9.28
G298 (kcal/mol) = -8.79

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO(23); H(32), NH2(37); H(32)+HNCO(120)=NH2(37)+CO(23) 3.600000e+04 2.490 2.345

857.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+3.9	+5.2	+5.9

Arrhenius(A=(9e+07,'cm^3/(mol*s)'), n=1.66, Ea=(13900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.16
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 5.88

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NCO(118); H(32), H2(17); H(32)+HNCO(120)=H2(17)+NCO(118) 9.000000e+07 1.660 13.900

858.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.2	+5.4	+6.1

Arrhenius(A=(2.2e+06,'cm^3/(mol*s)'), n=2.11, Ea=(11430,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.56
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = 6.78

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NCO(118); O(30), OH(33); O(30)+HNCO(120)=OH(33)+NCO(118) 2.200000e+06 2.110 11.430

859.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.4	+5.2	+5.7

Arrhenius(A=(9.6e+07,'cm^3/(mol*s)'), n=1.41, Ea=(8520,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.81
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -39.46

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO2(21); O(30), NH(38); O(30)+HNCO(120)=NH(38)+CO2(21) 9.600000e+07 1.410 8.520

860.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.8	-2.7	+0.8	+2.5

Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.57, Ea=(44012,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.62
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = -33.93

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO(23); O(30), HNO(103); O(30)+HNCO(120)=HNO(103)+CO(23) 1.500000e+08 1.570 44.012

861.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.3	+5.8	+6.1

Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(3600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.40
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -7.88

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NCO(118); OH(33), H2O(3); OH(33)+HNCO(120)=H2O(3)+NCO(118) 3.500000e+07 1.500 3.600

862.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+0.7	+2.3	+3.1

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 22.83
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = 23.32

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NCO(118); HO2(53), H2O2(54); HO2(53)+HNCO(120)=H2O2(54)+NCO(118) 3.000000e+11 0.000 22.000

863.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-18.4	-5.6	-1.3	+0.9

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(58900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.66
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -39.98

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO2(21); O2(2), HNO(103); O2(2)+HNCO(120)=HNO(103)+CO2(21) 2.000000e+13 0.000 58.900

864.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.9	-3.3	+0.2	+2.0

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -17.59

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO2(21); H2O(3), NH3(6); H2O(3)+HNCO(120)=NH3(6)+CO2(21) 2.000000e+13 0.000 48.500

865.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+2.3	+4.0	+4.9

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(23700,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.97
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = 16.86

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), NCO(118); NH(38), NH2(37); NH(38)+HNCO(120)=NH2(37)+NCO(118) 3.000000e+13 0.000 23.700

866.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.6	-3.4	-0.3	+1.2

Arrhenius(A=(6.9e+11,'cm^3/(mol*s)'), n=0, Ea=(42100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.84
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -1.06

! Library reaction: NOx2018 ! Flux pairs: HNCO(120), CO2(21); HNCO(120), HNCNH(124); HNCO(120)+HNCO(120)=CO2(21)+HNCNH(124) 6.900000e+11 0.000 42.100

867.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+4.6	+4.9	+5.1

Arrhenius(A=(3.1e+08,'cm^3/(mol*s)'), n=0.84, Ea=(1917,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -24.13
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = -23.92

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), HNCO(120); H(32), H(32); H(32)+HOCN(119)=H(32)+HNCO(120) 3.100000e+08 0.840 1.917

868.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+3.5	+3.7	+3.9

Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=0.61, Ea=(2076,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = 8.57
G298 (kcal/mol) = -32.71

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), CO(23); H(32), NH2(37); H(32)+HOCN(119)=NH2(37)+CO(23) 1.200000e+08 0.610 2.076

869.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.4	+6.2	+6.6

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6617,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.97
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -18.04

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), NCO(118); H(32), H2(17); H(32)+HOCN(119)=H2(17)+NCO(118) 2.400000e+08 1.500 6.617

870.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.8	+6.4	+6.7

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4133,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = 1.88
G298 (kcal/mol) = -17.13

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), NCO(118); O(30), OH(33); O(30)+HOCN(119)=OH(33)+NCO(118) 1.700000e+08 1.500 4.133

871.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.1	+6.5	+6.7

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-248,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.53
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -31.80

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), NCO(118); OH(33), H2O(3); OH(33)+HOCN(119)=H2O(3)+NCO(118) 1.200000e+06 2.000 -0.248

872.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+5.0	+5.6	+6.0

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(3646,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.23
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = -20.00

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), NCO(118); NH2(37), NH3(6); NH2(37)+HOCN(119)=NH3(6)+NCO(118) 9.200000e+05 1.940 3.646

873.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.7	-0.1	+3.3	+4.7
log₁₀(k(10 bar)/[mole,m,s])	-11.1	+0.7	+4.2	+5.7

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2e+30,'s^-1'), n=-6.03, Ea=(60733,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+31,'s^-1'), n=-6.12, Ea=(61210,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+31,'s^-1'), n=-5.85, Ea=(61935,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 48.72
S298 (cal/mol*K) = 30.56
G298 (kcal/mol) = 39.61

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), O(30); HCNO(125), HCN(39); HCNO(125)=O(30)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.100000 2.000e+30 -6.030 60.733 / PLOG/ 1.000000 4.200e+31 -6.120 61.210 / PLOG/ 10.000000 5.900e+31 -5.850 61.935 /

874.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+5.5	+6.3	+6.7

Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0.841, Ea=(8612,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.09
S298 (cal/mol*K) = 8.61
G298 (kcal/mol) = -56.66

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), HCN(39); H(32), OH(33); H(32)+HCNO(125)=OH(33)+HCN(39) 7.200000e+10 0.841 8.612

875.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -69.27
S298 (cal/mol*K) = 6.72
G298 (kcal/mol) = -71.27

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), HCO(45); O(30), NO(5); O(30)+HCNO(125)=NO(5)+HCO(45) 6.300000e+13 0.000 0.000

876.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.93
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -63.00

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), NCO(118); O(30), OH(33); O(30)+HCNO(125)=OH(33)+NCO(118) 7.000000e+12 0.000 0.000

877.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.3	+7.2	+7.2

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-1490,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.30
S298 (cal/mol*K) = 9.76
G298 (kcal/mol) = -63.21

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), CO(23); OH(33), H2NO(104); OH(33)+HCNO(125)=H2NO(104)+CO(23) 1.000000e+13 0.000 -1.490

878.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.1	+7.0	+6.9

Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(-1490,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.07
S298 (cal/mol*K) = 4.94
G298 (kcal/mol) = -16.55

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), HCO(45); OH(33), HNO(103); OH(33)+HCNO(125)=HNO(103)+HCO(45) 6.000000e+12 0.000 -1.490

879.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -86.99
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -86.35

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), NCO(118); CN(41), HCN(39); CN(41)+HCNO(125)=NCO(118)+HCN(39) 6.000000e+13 0.000 0.000

880.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(9.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -45.65
S298 (cal/mol*K) = 34.15
G298 (kcal/mol) = -55.83

! Library reaction: NOx2018 ! Flux pairs: HCNO(125), CO(23); NCO(118), NO(5); NCO(118), HCN(39); NCO(118)+HCNO(125)=NO(5)+CO(23)+HCN(39) 9.600000e+12 0.000 0.000

881.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.9	-2.4	+1.4	+3.2
log₁₀(k(10 bar)/[mole,m,s])	-12.9	-1.4	+2.4	+4.2

ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=0, Ea=(54050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.5})

H298 (kcal/mol) = 56.27
S298 (cal/mol*K) = 29.70
G298 (kcal/mol) = 47.42

! Library reaction: NOx2018 ! Flux pairs: NCO(118), N(36); NCO(118), CO(23); NCO(118)+M=N(36)+CO(23)+M 2.200e+14 0.000 54.050

882.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.7

Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = -25.65

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); H(32), NH(38); H(32)+NCO(118)=NH(38)+CO(23) 7.200000e+13 0.000 1.000

883.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+7.8	+7.7	+7.7

Arrhenius(A=(2e+15,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -94.37
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -95.44

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); O(30), NO(5); O(30)+NCO(118)=NO(5)+CO(23) 2.000000e+15 -0.500 0.000

884.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.4	+5.8	+5.9

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=-0.07, Ea=(5126,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.23
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = -15.52

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); OH(33), HON(105); OH(33)+NCO(118)=HON(105)+CO(23) 5.300000e+12 -0.070 5.126

885.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+2.8	+4.1	+4.8

Arrhenius(A=(8.3e+12,'cm^3/(mol*s)'), n=-0.05, Ea=(18042,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 8.44
S298 (cal/mol*K) = 25.54
G298 (kcal/mol) = 0.83

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); OH(33), H(32); OH(33), NO(5); OH(33)+NCO(118)=NO(5)+H(32)+CO(23) 8.300000e+12 -0.050 18.042

886.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.11
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -60.28

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); HO2(53), O2(2); HO2(53)+NCO(118)=O2(2)+HNCO(120) 2.000000e+13 0.000 0.000

887.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+1.9	+3.4	+4.1

Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -102.41
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -101.49

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO2(21); O2(2), NO(5); O2(2)+NCO(118)=NO(5)+CO2(21) 2.000000e+12 0.000 20.000

888.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.7	+6.4	+6.2

Arrhenius(A=(4e+19,'cm^3/(mol*s)'), n=-2.19, Ea=(1743,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.76
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -57.76

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); NO(5), N2O(7); NO(5)+NCO(118)=N2O(7)+CO(23) 4.000000e+19 -2.190 1.743

889.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.6	+6.2	+5.9

Arrhenius(A=(1.5e+21,'cm^3/(mol*s)'), n=-2.74, Ea=(1824,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -146.11
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -144.23

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO2(21); NO(5), N2(4); NO(5)+NCO(118)=N2(4)+CO2(21) 1.500000e+21 -2.740 1.824

890.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.6	+5.5	+5.5

Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-707,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.28
S298 (cal/mol*K) = 33.79
G298 (kcal/mol) = -31.35

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); NO2(29), NO(5); NO2(29), NO(5); NO2(29)+NCO(118)=NO(5)+NO(5)+CO(23) 2.500000e+11 0.000 -0.707

891.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.6	+6.6	+6.6

Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(-707,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -112.85
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -110.53

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO2(21); NO2(29), N2O(7); NO2(29)+NCO(118)=N2O(7)+CO2(21) 3.000000e+12 0.000 -0.707

892.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.75
S298 (cal/mol*K) = -0.81
G298 (kcal/mol) = -61.51

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); HNO(103), NO(5); HNO(103)+NCO(118)=NO(5)+HNCO(120) 1.800000e+13 0.000 0.000

893.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.76
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -31.85

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); HONO(107), NO2(29); HONO(107)+NCO(118)=NO2(29)+HNCO(120) 3.600000e+12 0.000 0.000

894.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.7	+6.2	+6.5

Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.48, Ea=(980,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.90
S298 (cal/mol*K) = 3.41
G298 (kcal/mol) = -3.92

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); NH3(6), NH2(37); NH3(6)+NCO(118)=NH2(37)+HNCO(120) 2.800000e+04 2.480 0.980

895.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -169.57
S298 (cal/mol*K) = 2.21
G298 (kcal/mol) = -170.23

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); N(36), N2(4); N(36)+NCO(118)=N2(4)+CO(23) 2.000000e+13 0.000 0.000

896.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -113.30
S298 (cal/mol*K) = 31.91
G298 (kcal/mol) = -122.81

! Library reaction: NOx2018 ! Flux pairs: NCO(118), CO(23); NCO(118), N2(4); NCO(118), CO(23); NCO(118)+NCO(118)=N2(4)+CO(23)+CO(23) 1.800000e+13 0.000 0.000

897.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-26.6	-5.9	+1.1	+4.5

Arrhenius(A=(7.9e+14,'s^-1'), n=0, Ea=(94940,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 97.15
S298 (cal/mol*K) = 28.75
G298 (kcal/mol) = 88.59

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), H(32); CH3CN(126), CH2CN(127); CH3CN(126)=H(32)+CH2CN(127) 7.900000e+14 0.000 94.940

898.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.2	+6.5

Arrhenius(A=(4.4e+10,'cm^3/(mol*s)'), n=0.8, Ea=(6800,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.74
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -6.47

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), HCN(39); H(32), CH3(55); H(32)+CH3CN(126)=HCN(39)+CH3(55) 4.400000e+10 0.800 6.800

899.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+4.1	+5.5	+6.2

Arrhenius(A=(2.8e+15,'cm^3/(mol*s)'), n=-0.32, Ea=(20030,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 12.42
S298 (cal/mol*K) = 10.01
G298 (kcal/mol) = 9.43

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), HNC(117); H(32), CH3(55); H(32)+CH3CN(126)=HNC(117)+CH3(55) 2.800000e+15 -0.320 20.030

900.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.9	+7.1	+7.8

Arrhenius(A=(60000,'cm^3/(mol*s)'), n=3.01, Ea=(8522,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.05
S298 (cal/mol*K) = 5.14
G298 (kcal/mol) = -8.59

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), CH2CN(127); H(32), H2(17); H(32)+CH3CN(126)=H2(17)+CH2CN(127) 6.000000e+04 3.010 8.522

901.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+7.4	+8.3	+8.8

Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1.8, Ea=(8130,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.59
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -12.82

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), NCO(118); O(30), CH3(55); O(30)+CH3CN(126)=NCO(118)+CH3(55) 6.000000e+09 1.800 8.130

902.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+3.1	+4.3	+5.0

Arrhenius(A=(4.7e+08,'cm^3/(mol*s)'), n=1.18, Ea=(14360,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 6.80
G298 (kcal/mol) = -7.68

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), CH2CN(127); O(30), OH(33); O(30)+CH3CN(126)=OH(33)+CH2CN(127) 4.700000e+08 1.180 14.360

903.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.9	+7.4	+7.7

Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.61
S298 (cal/mol*K) = 2.46
G298 (kcal/mol) = -22.34

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), CH2CN(127); OH(33), H2O(3); OH(33)+CH3CN(126)=H2O(3)+CH2CN(127) 2.000000e+07 2.000 2.000

904.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+5.2	+5.7	+5.9

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.91
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -7.71

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), CH2CN(127); CH3(55), CH4(19); CH3(55)+CH3CN(126)=CH4(19)+CH2CN(127) 5.000000e+12 0.000 7.000

905.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.4	+7.5

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.71
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -31.02

! Library reaction: NOx2018 ! Flux pairs: CH3CN(126), CH2CN(127); CN(41), HCN(39); CN(41)+CH3CN(126)=HCN(39)+CH2CN(127) 5.000000e+13 0.000 2.000

906.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+8.0	+8.1	+8.2

Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0.64, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 2.79
G298 (kcal/mol) = -42.78

! Library reaction: NOx2018 ! Flux pairs: CH2CN(127), CH2O(43); O(30), CN(41); O(30)+CH2CN(127)=CN(41)+CH2O(43) 1.300000e+12 0.640 0.000

907.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.22
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -30.24

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2CN(127); CN(41), OH(33); CN(41)+CH2OH(61)=OH(33)+CH2CN(127) 5.000000e+13 0.000 0.000

908.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.8	+0.6	+3.0	+4.3

Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(33800,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.09
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -52.77

! Library reaction: NOx2018 ! Flux pairs: CO(23), CO2(21); NO2(29), NO(5); NO2(29)+CO(23)=NO(5)+CO2(21) 9.000000e+13 0.000 33.800

909.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.4	+1.0	+2.5	+3.2

Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(20237,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -2.93
G298 (kcal/mol) = -86.48

! Library reaction: NOx2018 ! Flux pairs: CO(23), CO2(21); N2O(7), N2(4); N2O(7)+CO(23)=N2(4)+CO2(21) 2.700000e+11 0.000 20.237

910.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+1.9	+3.4	+4.1

Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = 8.51
G298 (kcal/mol) = -25.99

! Library reaction: NOx2018 ! Flux pairs: CO2(21), CO(23); N(36), NO(5); N(36)+CO2(21)=NO(5)+CO(23) 2.000000e+12 0.000 20.000

911.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+1.2	+3.5	+4.8

Arrhenius(A=(3.7e+06,'cm^3/(mol*s)'), n=2.16, Ea=(26900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.53
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -9.10

! Library reaction: NOx2018 ! Flux pairs: CO2(21), NCO(118); CN(41), CO(23); CO2(21)+CN(41)=CO(23)+NCO(118) 3.700000e+06 2.160 26.900

912.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.2	+6.2

Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.53
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -21.88

! Library reaction: NOx2018 ! Flux pairs: COOH(34), CO(23); NO(5), HONO(107); NO(5)+COOH(34)=HONO(107)+CO(23) 1.500000e+12 0.000 0.000

913.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.7	+2.1	+3.7	+4.8

Arrhenius(A=(1.4e-07,'cm^3/(mol*s)'), n=5.64, Ea=(9220,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.82
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 9.06

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), HCO(45); NO2(29), HONO(107); NO2(29)+CH2O(43)=HONO(107)+HCO(45) 1.400000e-07 5.640 9.220

914.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.2	+1.4	+3.6	+4.8

Arrhenius(A=(0.11,'cm^3/(mol*s)'), n=4.22, Ea=(19850,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.59
S298 (cal/mol*K) = 0.96
G298 (kcal/mol) = 17.30

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), HCO(45); NO2(29), HNO2(110); NO2(29)+CH2O(43)=HNO2(110)+HCO(45) 1.100000e-01 4.220 19.850

915.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.7	+6.1	+6.4

Arrhenius(A=(1700,'cm^3/(mol*s)'), n=2.72, Ea=(-1427,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.44
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -39.35

! Library reaction: NOx2018 ! Flux pairs: CH2O(43), HCO(45); CN(41), HCN(39); CN(41)+CH2O(43)=HCO(45)+HCN(39) 1.700000e+03 2.720 -1.427

916.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.94
S298 (cal/mol*K) = 2.86
G298 (kcal/mol) = -22.79

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); CH2O(43), HCO(45); NCO(118)+CH2O(43)=HCO(45)+HNCO(120) 6.000000e+12 0.000 0.000

917.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6.9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.84
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -32.45

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); NO(5), HNO(103); NO(5)+HCO(45)=HNO(103)+CO(23) 6.900000e+12 0.000 0.000

918.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.3	+5.9	+6.4

Arrhenius(A=(0.58,'cm^3/(mol*s)'), n=3.84, Ea=(115,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.81
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -38.72

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CH2O(43); HNO(103), NO(5); HNO(103)+HCO(45)=NO(5)+CH2O(43) 5.800000e-01 3.840 0.115

919.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -38.32
S298 (cal/mol*K) = 17.99
G298 (kcal/mol) = -43.68

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO2(21); NO2(29), H(32); NO2(29), NO(5); NO2(29)+HCO(45)=NO(5)+H(32)+CO2(21) 2.300000e+13 0.000 0.000

920.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.83
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -62.11

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); NO2(29), HONO(107); NO2(29)+HCO(45)=HONO(107)+CO(23) 5.000000e+12 0.000 0.000

921.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.95
S298 (cal/mol*K) = 30.66
G298 (kcal/mol) = -23.08

! Library reaction: NOx2018 ! Flux pairs: HCO(45), CO(23); NO2(29), OH(33); NO2(29), NO(5); NO2(29)+HCO(45)=NO(5)+OH(33)+CO(23) 5.000000e+12 0.000 0.000

922.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -93.96

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); HCO(45), CO(23); NCO(118)+HCO(45)=CO(23)+HNCO(120) 3.600000e+13 0.000 0.000

923.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.0	+5.3	+6.0

Arrhenius(A=(1500,'cm^3/(mol*s)'), n=3.01, Ea=(9940,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.39
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -2.83

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); NH2(37), NH3(6); NH2(37)+CH4(19)=NH3(6)+CH3(55) 1.500000e+03 3.010 9.940

924.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.9	+0.2	+2.9	+4.4

MultiArrhenius(arrhenius=[Arrhenius(A=(0.11,'cm^3/(mol*s)'), n=4.28, Ea=(26300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(74,'cm^3/(mol*s)'), n=3.42, Ea=(33100,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 26.46
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 25.10

! Library reaction: NOx2018 NO2(29)+CH4(19)=HONO(107)+CH3(55) 1.100000e-01 4.280 26.300 DUPLICATE ! Library reaction: NOx2018 NO2(29)+CH4(19)=HONO(107)+CH3(55) 7.400000e+01 3.420 33.100 DUPLICATE

925.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	-0.7	+2.3	+4.0

Arrhenius(A=(0.4,'cm^3/(mol*s)'), n=4.18, Ea=(31200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = 33.34

! Library reaction: NOx2018 ! Flux pairs: CH4(19), CH3(55); NO2(29), HNO2(110); NO2(29)+CH4(19)=HNO2(110)+CH3(55) 4.000000e-01 4.180 31.200

926.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.2	+7.5

Arrhenius(A=(860000,'cm^3/(mol*s)'), n=2.3, Ea=(-32,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.80
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -23.31

! Library reaction: NOx2018 ! Flux pairs: CN(41), HCN(39); CH4(19), CH3(55); CN(41)+CH4(19)=HCN(39)+CH3(55) 8.600000e+05 2.300 -0.032

927.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+5.2	+5.8	+6.1

Arrhenius(A=(9.8e+12,'cm^3/(mol*s)'), n=0, Ea=(8120,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -6.75

! Library reaction: NOx2018 ! Flux pairs: NCO(118), HNCO(120); CH4(19), CH3(55); NCO(118)+CH4(19)=HNCO(120)+CH3(55) 9.800000e+12 0.000 8.120

928.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+4.3	+5.3	+5.8

Arrhenius(A=(2.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(9210,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.68
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -10.11

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH4(19); NH2(37), NH(38); NH2(37)+CH3(55)=NH(38)+CH4(19) 2.800000e+06 1.940 9.210

929.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.2	+5.0	+5.5

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(7570,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 3.16

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2(56); NH2(37), NH3(6); NH2(37)+CH3(55)=NH3(6)+CH2(56) 1.600000e+06 1.870 7.570

930.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.57
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = -45.16

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2NH(128); NH(38), H(32); NH(38)+CH3(55)=H(32)+CH2NH(128) 4.000000e+13 0.000 0.000

931.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+5.0	+5.4

Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(5852,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.80
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = -23.23

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH4(19); NH(38), N(36); NH(38)+CH3(55)=N(36)+CH4(19) 8.200000e+05 1.870 5.852

932.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -38.49
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -37.85

! Library reaction: NOx2018 ! Flux pairs: CH3(55), H2CN(129); N(36), H(32); N(36)+CH3(55)=H(32)+H2CN(129) 7.100000e+13 0.000 0.000

933.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.26
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = 0.13

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3O(62); H2NO(104), NH2(37); H2NO(104)+CH3(55)=NH2(37)+CH3O(62) 2.000000e+13 0.000 0.000

934.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.2	+5.7	+6.1

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(2961,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -11.84
G298 (kcal/mol) = -40.54

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH4(19); H2NO(104), HNO(103); H2NO(104)+CH3(55)=HNO(103)+CH4(19) 1.600000e+06 1.870 2.961

935.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.5	+7.6

Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0.76, Ea=(348,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.45
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = -54.76

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH4(19); HNO(103), NO(5); HNO(103)+CH3(55)=NO(5)+CH4(19) 1.500000e+11 0.760 0.348

936.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.8	+4.6	+5.2

Arrhenius(A=(8100,'cm^3/(mol*s)'), n=2.4, Ea=(6160,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 8.54
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = 11.25

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3NO(130); HNO(103), H(32); HNO(103)+CH3(55)=H(32)+CH3NO(130) 8.100000e+03 2.400 6.160

937.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+2.9	+3.8	+4.4

Arrhenius(A=(0.15,'cm^3/(mol*s)'), n=3.52, Ea=(3950,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.08
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -83.38

! Library reaction: NOx2018 ! Flux pairs: CH3(55), HCN(39); NO(5), H2O(3); NO(5)+CH3(55)=H2O(3)+HCN(39) 1.500000e-01 3.520 3.950

938.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+2.9	+3.8	+4.4

Arrhenius(A=(0.15,'cm^3/(mol*s)'), n=3.52, Ea=(3950,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.33
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 8.74

! Library reaction: NOx2018 ! Flux pairs: CH3(55), H2CN(129); NO(5), OH(33); NO(5)+CH3(55)=OH(33)+H2CN(129) 1.500000e-01 3.520 3.950

939.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -16.68

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3O(62); NO2(29), NO(5); NO2(29)+CH3(55)=NO(5)+CH3O(62) 1.100000e+13 0.000 0.000

940.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.97
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -24.55

! Library reaction: NOx2018 ! Flux pairs: CN(41), CH2CN(127); CH3(55), H(32); CN(41)+CH3(55)=H(32)+CH2CN(127) 1.000000e+14 0.000 0.000

941.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.3	+6.4	+6.5

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.99
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -4.31

! Library reaction: NOx2018 ! Flux pairs: HOCN(119), CH3CN(126); CH3(55), OH(33); HOCN(119)+CH3(55)=OH(33)+CH3CN(126) 5.000000e+12 0.000 2.000

942.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-25.3	-9.2	-3.8	-1.1

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(74000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 22.92
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = 23.23

! Library reaction: NOx2018 ! Flux pairs: CH2(56), HCN(39); N2(4), NH(38); N2(4)+CH2(56)=NH(38)+HCN(39) 1.000000e+13 0.000 74.000

943.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -121.34

! Library reaction: NOx2018 ! Flux pairs: CH2(56), HCN(39); N(36), H(32); N(36)+CH2(56)=H(32)+HCN(39) 5.000000e+13 0.000 0.000

944.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.6	+6.5	+6.5

Arrhenius(A=(3.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-378,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.74
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = -18.10

! Library reaction: NOx2018 ! Flux pairs: CH2(56), HCNO(125); NO(5), H(32); NO(5)+CH2(56)=H(32)+HCNO(125) 3.100000e+12 0.000 -0.378

945.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.7	+5.6	+5.6

Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(-378,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.83
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -74.75

! Library reaction: NOx2018 ! Flux pairs: CH2(56), HCN(39); NO(5), OH(33); NO(5)+CH2(56)=OH(33)+HCN(39) 3.900000e+11 0.000 -0.378

946.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.81
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -84.16

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), HCN(39); NO(5), OH(33); NO(5)+CH2(S)(57)=OH(33)+HCN(39) 2.000000e+13 0.000 0.000

947.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(5.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -106.34
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -105.54

! Library reaction: NOx2018 ! Flux pairs: CH2(56), CH2O(43); NO2(29), NO(5); NO2(29)+CH2(56)=NO(5)+CH2O(43) 5.900000e+13 0.000 0.000

948.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.80
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -2.27

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH4N(131); NH3(6), H(32); NH3(6)+CH2(S)(57)=H(32)+CH4N(131) 3.000000e+13 0.000 0.000

949.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2(56); NO(5), NO(5); NO(5)+CH2(S)(57)=NO(5)+CH2(56) 1.000000e+14 0.000 0.000

950.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -148.58
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = -148.65

! Library reaction: NOx2018 ! Flux pairs: CH2(S)(57), CH2O(43); N2O(7), N2(4); N2O(7)+CH2(S)(57)=N2(4)+CH2O(43) 3.800000e+13 0.000 0.000

951.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.5	+2.4	+3.8	+4.5
log₁₀(k(10 bar)/[mole,m,s])	-1.9	+2.3	+3.8	+4.5

PDepArrhenius(pressures=([0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(5.9e+08,'cm^3/(mol*s)'), n=1.06, Ea=(15960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+08,'cm^3/(mol*s)'), n=1.06, Ea=(15950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.05, Ea=(15960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9e+08,'cm^3/(mol*s)'), n=1.01, Ea=(16120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+09,'cm^3/(mol*s)'), n=0.89, Ea=(16620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+09,'cm^3/(mol*s)'), n=0.75, Ea=(17410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0.62, Ea=(18480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+10,'cm^3/(mol*s)'), n=0.62, Ea=(19460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.5e+09,'cm^3/(mol*s)'), n=0.81, Ea=(20340,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 18.12
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = 20.57

! Library reaction: NOx2018 ! Flux pairs: CH(58), NCN(123); N2(4), H(32); N2(4)+CH(58)=H(32)+NCN(123) 1.000e+00 0.000 0.000 PLOG/ 0.010000 5.900e+08 1.060 15.960 / PLOG/ 0.030000 5.900e+08 1.060 15.950 / PLOG/ 0.100000 6.200e+08 1.050 15.960 / PLOG/ 0.300000 9.000e+08 1.010 16.120 / PLOG/ 1.000000 2.500e+09 0.890 16.620 / PLOG/ 3.000000 9.200e+09 0.750 17.410 / PLOG/ 10.000000 3.000e+10 0.620 18.480 / PLOG/ 30.000000 3.800e+10 0.620 19.460 / PLOG/ 100.000000 9.500e+09 0.810 20.340 /

952.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.1	+2.5	+3.0	+3.1
log₁₀(k(10 bar)/[mole,m,s])	+0.1	+2.7	+3.3	+3.5

PDepArrhenius(pressures=([0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(6e+23,'cm^3/(mol*s)'), n=-4.41, Ea=(14410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+23,'cm^3/(mol*s)'), n=-4.3, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+23,'cm^3/(mol*s)'), n=-4.17, Ea=(15200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+23,'cm^3/(mol*s)'), n=-4, Ea=(15570,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+23,'cm^3/(mol*s)'), n=-3.74, Ea=(15820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+22,'cm^3/(mol*s)'), n=-3.38, Ea=(15840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+20,'cm^3/(mol*s)'), n=-2.9, Ea=(15690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+19,'cm^3/(mol*s)'), n=-2.37, Ea=(15430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+17,'cm^3/(mol*s)'), n=-1.78, Ea=(15240,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -37.41
S298 (cal/mol*K) = -30.57
G298 (kcal/mol) = -28.30

! Library reaction: NOx2018 ! Flux pairs: N2(4), HNCN(122); CH(58), HNCN(122); N2(4)+CH(58)=HNCN(122) 1.000e+00 0.000 0.000 PLOG/ 0.010000 6.000e+23 -4.410 14.410 / PLOG/ 0.030000 7.300e+23 -4.300 14.760 / PLOG/ 0.100000 7.300e+23 -4.170 15.200 / PLOG/ 0.300000 4.800e+23 -4.000 15.570 / PLOG/ 1.000000 1.400e+23 -3.740 15.820 / PLOG/ 3.000000 1.700e+22 -3.380 15.840 / PLOG/ 10.000000 6.800e+20 -2.900 15.690 / PLOG/ 30.000000 1.800e+19 -2.370 15.430 / PLOG/ 100.000000 3.100e+17 -1.780 15.240 /

953.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.8	+7.7	+7.7

Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 30.09
S298 (cal/mol*K) = 18.65
G298 (kcal/mol) = 24.53

! Library reaction: NOx2018 ! Flux pairs: CH(58), H2CN(129); NH3(6), H(32); NH3(6), H(32); NH3(6)+CH(58)=H(32)+H(32)+H2CN(129) 4.400000e+13 0.000 -0.630

954.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -96.81
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -95.44

! Library reaction: NOx2018 ! Flux pairs: CH(58), CN(41); N(36), H(32); N(36)+CH(58)=H(32)+CN(41) 1.300000e+13 0.000 0.000

955.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(9.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -104.88
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -104.20

! Library reaction: NOx2018 ! Flux pairs: CH(58), CO(23); NO(5), NH(38); NO(5)+CH(58)=NH(38)+CO(23) 9.100000e+12 0.000 0.000

956.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.88
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -78.54

! Library reaction: NOx2018 ! Flux pairs: CH(58), NCO(118); NO(5), H(32); NO(5)+CH(58)=H(32)+NCO(118) 1.800000e+13 0.000 0.000

957.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.04
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -72.19

! Library reaction: NOx2018 ! Flux pairs: CH(58), HCN(39); NO(5), O(30); NO(5)+CH(58)=O(30)+HCN(39) 7.900000e+13 0.000 0.000

958.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.98
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -48.85

! Library reaction: NOx2018 ! Flux pairs: CH(58), CN(41); NO(5), OH(33); NO(5)+CH(58)=OH(33)+CN(41) 1.100000e+12 0.000 0.000

959.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.39
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = -40.22

! Library reaction: NOx2018 ! Flux pairs: CH(58), HCO(45); NO(5), N(36); NO(5)+CH(58)=N(36)+HCO(45) 6.800000e+12 0.000 0.000

960.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -118.93
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -118.99

! Library reaction: NOx2018 ! Flux pairs: CH(58), HCO(45); NO2(29), NO(5); NO2(29)+CH(58)=NO(5)+HCO(45) 1.000000e+14 0.000 0.000

961.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.6	+7.5	+7.5

Arrhenius(A=(5.9e+14,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.06
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -46.98

! Library reaction: NOx2018 ! Flux pairs: CN(41), C(47); N(36), N2(4); N(36)+CN(41)=N2(4)+C(47) 5.900000e+14 -0.400 0.000

962.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.4	+7.4	+7.3

Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(-511,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -109.64
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -109.88

! Library reaction: NOx2018 ! Flux pairs: CH(58), HCN(39); N2O(7), NO(5); N2O(7)+CH(58)=NO(5)+HCN(39) 1.900000e+13 0.000 -0.511

963.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.14
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -27.81

! Library reaction: NOx2018 ! Flux pairs: C(47), CN(41); NO(5), O(30); NO(5)+C(47)=O(30)+CN(41) 2.000000e+13 0.000 0.000

964.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -106.58
S298 (cal/mol*K) = -0.76
G298 (kcal/mol) = -106.35

! Library reaction: NOx2018 ! Flux pairs: C(47), CO(23); NO(5), N(36); NO(5)+C(47)=N(36)+CO(23) 2.800000e+13 0.000 0.000

965.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -62.75
S298 (cal/mol*K) = 9.22
G298 (kcal/mol) = -65.49

! Library reaction: NOx2018 ! Flux pairs: C(47), CN(41); N2O(7), NO(5); N2O(7)+C(47)=NO(5)+CN(41) 4.800000e+12 0.000 0.000

966.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+1.8	+3.8	+4.9

Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.32, Ea=(20035,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.89
S298 (cal/mol*K) = 3.36
G298 (kcal/mol) = 16.89

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); NO2(29), HONO(107); NO2(29)+CH3OH(60)=HONO(107)+CH2OH(61) 1.500000e+02 3.320 20.035

967.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.8	+0.1	+2.6	+4.0

Arrhenius(A=(2400,'cm^3/(mol*s)'), n=2.9, Ea=(27470,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 25.66
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = 25.14

! Library reaction: NOx2018 ! Flux pairs: CH3OH(60), CH2OH(61); NO2(29), HNO2(110); NO2(29)+CH3OH(60)=HNO2(110)+CH2OH(61) 2.400000e+03 2.900 27.470

968.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.58
S298 (cal/mol*K) = -0.76
G298 (kcal/mol) = -56.35

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH3OH(60); HNO(103), NO(5); HNO(103)+CH3O(62)=NO(5)+CH3OH(60) 3.200000e+13 0.000 0.000

969.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.4	+6.6	+6.7

MultiArrhenius(arrhenius=[Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+18,'cm^3/(mol*s)'), n=-2.56, Ea=(0,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -27.67
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -28.10

! Library reaction: NOx2018 NO(5)+CH3O(62)=HNO(103)+CH2O(43) 7.500000e+12 0.000 2.017 DUPLICATE ! Library reaction: NOx2018 NO(5)+CH3O(62)=HNO(103)+CH2O(43) 2.500000e+18 -2.560 0.000 DUPLICATE

970.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.3	+6.4	+6.5

Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(2285,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -57.66
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -57.76

! Library reaction: NOx2018 ! Flux pairs: CH3O(62), CH2O(43); NO2(29), HONO(107); NO2(29)+CH3O(62)=HONO(107)+CH2O(43) 6.000000e+12 0.000 2.285

971.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.88
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -46.55

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH3OH(60); HNO(103), NO(5); HNO(103)+CH2OH(61)=NO(5)+CH3OH(60) 3.000000e+13 0.000 0.000

972.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.0	+5.0	+5.0

Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -103.73
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -102.21

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), HNCO(120); NO(5), H2O(3); NO(5)+CH2OH(61)=H2O(3)+HNCO(120) 1.000000e+11 0.000 0.000

973.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -47.96

! Library reaction: NOx2018 ! Flux pairs: CH2OH(61), CH2O(43); NO2(29), HONO(107); NO2(29)+CH2OH(61)=HONO(107)+CH2O(43) 5.000000e+12 0.000 0.000

974.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.3	+6.3	+6.2

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(-715,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.99
S298 (cal/mol*K) = -1.73
G298 (kcal/mol) = -11.47

! Library reaction: NOx2018 ! Flux pairs: CH3OO(64), CH3O(62); NO(5), NO2(29); NO(5)+CH3OO(64)=NO2(29)+CH3O(62) 1.400000e+12 0.000 -0.715

975.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.8	+5.8	+6.5

Arrhenius(A=(45,'cm^3/(mol*s)'), n=3.46, Ea=(5600,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.35
S298 (cal/mol*K) = 3.81
G298 (kcal/mol) = -7.48

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); NH2(37), NH3(6); NH2(37)+C2H6(74)=NH3(6)+C2H5(66) 4.500000e+01 3.460 5.600

976.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.6	+0.8	+3.3	+4.7

MultiArrhenius(arrhenius=[Arrhenius(A=(3.3,'cm^3/(mol*s)'), n=3.84, Ea=(23900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(85,'cm^3/(mol*s)'), n=3.45, Ea=(32000,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 22.51
S298 (cal/mol*K) = 6.92
G298 (kcal/mol) = 20.45

! Library reaction: NOx2018 NO2(29)+C2H6(74)=HONO(107)+C2H5(66) 3.300000e+00 3.840 23.900 DUPLICATE ! Library reaction: NOx2018 NO2(29)+C2H6(74)=HONO(107)+C2H5(66) 8.500000e+01 3.450 32.000 DUPLICATE

977.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.5	+0.3	+2.8	+4.1

Arrhenius(A=(320,'cm^3/(mol*s)'), n=3.19, Ea=(26500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 30.28
S298 (cal/mol*K) = 5.32
G298 (kcal/mol) = 28.69

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); NO2(29), HNO2(110); NO2(29)+C2H6(74)=HNO2(110)+C2H5(66) 3.200000e+02 3.190 26.500

978.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.7	+7.9	+8.1

Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.8, Ea=(-994,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -27.96

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); CN(41), HCN(39); CN(41)+C2H6(74)=HCN(39)+C2H5(66) 1.200000e+08 1.800 -0.994

979.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.5	+7.5	+8.2

Arrhenius(A=(1.5e-09,'cm^3/(mol*s)'), n=6.89, Ea=(-2910,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.25
S298 (cal/mol*K) = 7.22
G298 (kcal/mol) = -11.40

! Library reaction: NOx2018 ! Flux pairs: C2H6(74), C2H5(66); NCO(118), HNCO(120); NCO(118)+C2H6(74)=HNCO(120)+C2H5(66) 1.500000e-09 6.890 -2.910

980.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -43.75
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -43.68

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H4(59); N(36), NH(38); N(36)+C2H5(66)=NH(38)+C2H4(59) 4.300000e+13 0.000 0.000

981.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = -50.40

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), H2CN(129); N(36), CH3(55); N(36)+C2H5(66)=H2CN(129)+CH3(55) 2.300000e+13 0.000 0.000

982.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+7.0	+6.9

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=-0.2, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -17.39

! Library reaction: NOx2018 ! Flux pairs: C2H5(66), C2H5O(76); NO2(29), NO(5); NO2(29)+C2H5(66)=NO(5)+C2H5O(76) 4.000000e+13 -0.200 0.000

983.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.2	+5.6

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(10274,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.40
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = 2.51

! Library reaction: NOx2018 ! Flux pairs: C2H4(59), C2H3(67); NH2(37), NH3(6); NH2(37)+C2H4(59)=NH3(6)+C2H3(67) 5.300000e+12 0.000 10.274

984.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+5.5	+5.0	+4.6

Arrhenius(A=(7e+21,'cm^3/(mol*s)'), n=-3.382, Ea=(1025,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -88.46
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -87.10

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), CH2O(43); NO(5), HCN(39); NO(5)+C2H3(67)=HCN(39)+CH2O(43) 7.000000e+21 -3.382 1.025

985.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.3	+5.0	+5.5

Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(5504,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.26
S298 (cal/mol*K) = -6.11
G298 (kcal/mol) = -30.44

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); HONO(107), NO2(29); HONO(107)+C2H3(67)=NO2(29)+C2H4(59) 8.100000e+05 1.870 5.504

986.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.5	+5.1	+5.6

Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(4838,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -38.69

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), C2H4(59); HNO2(110), NO2(29); HNO2(110)+C2H3(67)=NO2(29)+C2H4(59) 8.100000e+05 1.870 4.838

987.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.1	+7.0	+6.9

Arrhenius(A=(7.7e+14,'cm^3/(mol*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -54.46
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -53.78

! Library reaction: NOx2018 ! Flux pairs: C2H3(67), CH2CHO(80); NO2(29), NO(5); NO2(29)+C2H3(67)=NO(5)+CH2CHO(80) 7.700000e+14 -0.600 0.000

988.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.7	+5.9	+5.9

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1815,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.27
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -12.76

! Library reaction: NOx2018 ! Flux pairs: C2H2(68), HCCO(88); NCO(118), HCN(39); NCO(118)+C2H2(68)=HCN(39)+HCCO(88) 1.400000e+12 0.000 1.815

989.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+7.0	+6.9

Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-735,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.71
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -24.79

! Library reaction: NOx2018 ! Flux pairs: C2H(69), C2H2(68); NH3(6), NH2(37); NH3(6)+C2H(69)=NH2(37)+C2H2(68) 7.200000e+12 0.000 -0.735

990.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.5	+7.6	+7.6

Arrhenius(A=(4.6e+13,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -153.04
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -151.50

! Library reaction: NOx2018 ! Flux pairs: C2H(69), CO(23); NO(5), HCN(39); NO(5)+C2H(69)=CO(23)+HCN(39) 4.600000e+13 0.000 0.570

991.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+7.0	+7.1	+7.1

Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.95
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = -40.99

! Library reaction: NOx2018 ! Flux pairs: C2H(69), HCO(45); NO(5), CN(41); NO(5)+C2H(69)=CN(41)+HCO(45) 1.400000e+13 0.000 0.570

992.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.7	+7.7	+7.7

Arrhenius(A=(4.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-258,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.20
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -78.94

! Library reaction: NOx2018 ! Flux pairs: C2H(69), HCCO(88); NO2(29), NO(5); NO2(29)+C2H(69)=NO(5)+HCCO(88) 4.600000e+13 0.000 -0.258

993.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.1	-1.9	+1.1	+2.6

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41730,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 14.90
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = 13.92

! Library reaction: NOx2018 ! Flux pairs: C2(91), CN(41); N2(4), CN(41); N2(4)+C2(91)=CN(41)+CN(41) 1.500000e+13 0.000 41.730

994.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+5.5	+6.1	+6.4

Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8640,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -4.14
G298 (kcal/mol) = -14.78

! Library reaction: NOx2018 ! Flux pairs: C2(91), C2O(92); NO(5), N(36); NO(5)+C2(91)=N(36)+C2O(92) 2.300000e+13 0.000 8.640

995.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.49
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -33.97

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH3CHO(75); NO(5), HNO(103); NO(5)+C2H5O(76)=HNO(103)+CH3CHO(75) 6.600000e+12 0.000 0.000

996.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.2	+6.2	+6.2

Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.48
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -63.63

! Library reaction: NOx2018 ! Flux pairs: C2H5O(76), CH3CHO(75); NO2(29), HONO(107); NO2(29)+C2H5O(76)=HONO(107)+CH3CHO(75) 1.700000e+12 0.000 0.000

997.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.45
S298 (cal/mol*K) = 30.99
G298 (kcal/mol) = -19.68

! Library reaction: NOx2018 ! Flux pairs: C2H5O(84), CH2OH(61); NO2(29), NO(5); NO2(29), CH2O(43); NO2(29)+C2H5O(84)=>NO(5)+CH2O(43)+CH2OH(61) 7.000000e+12 0.000 0.000

998.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+5.5	+5.0	+4.6

Arrhenius(A=(7e+21,'cm^3/(mol*s)'), n=-3.382, Ea=(1025,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.63
S298 (cal/mol*K) = -3.24
G298 (kcal/mol) = -83.66

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), HOCHO(73); NO(5), HCN(39); NO(5)+CH2CHO(80)=HCN(39)+HOCHO(73) 7.000000e+21 -3.382 1.025

999.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.9	+6.9	+6.9

Arrhenius(A=(2e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(1430,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.16
S298 (cal/mol*K) = 0.82
G298 (kcal/mol) = -41.40

! Library reaction: NOx2018 ! Flux pairs: CH2CHO(80), CH2CO(65); NO2(29), HONO(107); NO2(29)+CH2CHO(80)=HONO(107)+CH2CO(65) 2.000000e+15 -0.680 1.430

1000.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -42.79
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -50.34

! Library reaction: NOx2018 ! Flux pairs: CH3CO(82), CO2(21); NO2(29), NO(5); NO2(29), CH3(55); NO2(29)+CH3CO(82)=>NO(5)+CO2(21)+CH3(55) 1.500000e+13 0.000 0.000

1001.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -151.39
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -151.33

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO(23); N(36), HCN(39); N(36)+HCCO(88)=CO(23)+HCN(39) 5.000000e+13 0.000 0.000

1002.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.0	+7.0	+6.9

Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(-676,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.47
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -48.08

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), HCNO(125); NO(5), CO(23); NO(5)+HCCO(88)=CO(23)+HCNO(125) 7.500000e+12 0.000 -0.676

1003.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.4	+6.4

Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-676,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -127.93
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -125.33

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO2(21); NO(5), HCN(39); NO(5)+HCCO(88)=CO2(21)+HCN(39) 2.100000e+12 0.000 -0.676

1004.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -103.56
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = -100.86

! Library reaction: NOx2018 ! Flux pairs: HCCO(88), CO2(21); NO2(29), HCNO(125); NO2(29)+HCCO(88)=CO2(21)+HCNO(125) 1.600000e+13 0.000 0.000

1005.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.9	+7.9	+7.9

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(670,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -108.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -107.74

! Library reaction: NOx2018 ! Flux pairs: C2O(92), NCO(118); NO(5), CO(23); NO(5)+C2O(92)=CO(23)+NCO(118) 1.000000e+14 0.000 0.670

1006.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.1e+13,'cm^3/(mol*s)'), n=0, Ea=(125,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -162.89
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -160.51

! Library reaction: NOx2018 ! Flux pairs: C2O(92), CO2(21); NO2(29), NCO(118); NO2(29)+C2O(92)=CO2(21)+NCO(118) 5.100000e+13 0.000 0.125

1007.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.8	-3.5	+0.8	+2.9
log₁₀(k(10 bar)/[mole,m,s])	-15.8	-2.5	+1.8	+3.9

ThirdBody(arrheniusLow=Arrhenius(A=(8.9e+14,'cm^3/(mol*s)'), n=0, Ea=(62100,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 62.84
S298 (cal/mol*K) = 27.46
G298 (kcal/mol) = 54.66

! Library reaction: NOx2018 ! Flux pairs: NCN(123), N2(4); NCN(123), C(47); NCN(123)+M=N2(4)+C(47)+M 8.900e+14 0.000 62.100

1008.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.6	+6.9	+6.3	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+8.0	+7.7	+7.1	+6.7

PDepArrhenius(pressures=([0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+23,'cm^3/(mol*s)'), n=-4.34, Ea=(5347,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+25,'cm^3/(mol*s)'), n=-4.71, Ea=(4102,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+27,'cm^3/(mol*s)'), n=-5.13, Ea=(3741,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+29,'cm^3/(mol*s)'), n=-5.36, Ea=(3947,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+30,'cm^3/(mol*s)'), n=-5.43, Ea=(4415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+30,'cm^3/(mol*s)'), n=-5.34, Ea=(4870,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+30,'cm^3/(mol*s)'), n=-5.09, Ea=(5275,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+29,'cm^3/(mol*s)'), n=-4.72, Ea=(5476,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+27,'cm^3/(mol*s)'), n=-4.15, Ea=(5370,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = -48.87

! Library reaction: NOx2018 ! Flux pairs: H(32), HNCN(122); NCN(123), HNCN(122); H(32)+NCN(123)=HNCN(122) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.900e+23 -4.340 5.347 / PLOG/ 0.030000 3.300e+25 -4.710 4.102 / PLOG/ 0.100000 5.600e+27 -5.130 3.741 / PLOG/ 0.300000 1.700e+29 -5.360 3.947 / PLOG/ 1.000000 1.500e+30 -5.430 4.415 / PLOG/ 3.000000 2.600e+30 -5.340 4.870 / PLOG/ 10.000000 1.200e+30 -5.090 5.275 / PLOG/ 30.000000 1.900e+29 -4.720 5.476 / PLOG/ 100.000000 5.100e+27 -4.150 5.370 /

1009.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.9	+6.3	+6.8	+7.1
log₁₀(k(10 bar)/[mole,m,s])	+4.9	+6.3	+6.8	+7.1

PDepArrhenius(pressures=([0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5321,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0.71, Ea=(5322,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5327,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.69, Ea=(5371,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -16.96
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -17.97

! Library reaction: NOx2018 ! Flux pairs: NCN(123), HCN(39); H(32), N(36); H(32)+NCN(123)=N(36)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.200e+11 0.710 5.321 / PLOG/ 0.030000 2.200e+11 0.710 5.321 / PLOG/ 0.100000 2.200e+11 0.710 5.321 / PLOG/ 0.300000 2.200e+11 0.710 5.321 / PLOG/ 1.000000 2.200e+11 0.710 5.321 / PLOG/ 3.000000 2.200e+11 0.710 5.321 / PLOG/ 10.000000 2.200e+11 0.710 5.322 / PLOG/ 30.000000 2.300e+11 0.700 5.327 / PLOG/ 100.000000 2.500e+11 0.690 5.371 /

1010.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.2	+4.2	+5.2	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+2.3	+4.2	+5.2	+5.8

PDepArrhenius(pressures=([0.01,0.03,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(0.00039,'cm^3/(mol*s)'), n=4.7, Ea=(2440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00039,'cm^3/(mol*s)'), n=4.7, Ea=(2440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0004,'cm^3/(mol*s)'), n=4.7, Ea=(2440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0004,'cm^3/(mol*s)'), n=4.7, Ea=(2438,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00043,'cm^3/(mol*s)'), n=4.69, Ea=(2434,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00049,'cm^3/(mol*s)'), n=4.67, Ea=(2423,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00071,'cm^3/(mol*s)'), n=4.62, Ea=(2408,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0017,'cm^3/(mol*s)'), n=4.52, Ea=(2622,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0096,'cm^3/(mol*s)'), n=4.32, Ea=(3641,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -0.80
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = -2.06

! Library reaction: NOx2018 ! Flux pairs: NCN(123), HNC(117); H(32), N(36); H(32)+NCN(123)=N(36)+HNC(117) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.900e-04 4.700 2.440 / PLOG/ 0.030000 3.900e-04 4.700 2.440 / PLOG/ 0.100000 4.000e-04 4.700 2.440 / PLOG/ 0.300000 4.000e-04 4.700 2.438 / PLOG/ 1.000000 4.300e-04 4.690 2.434 / PLOG/ 3.000000 4.900e-04 4.670 2.423 / PLOG/ 10.000000 7.100e-04 4.620 2.408 / PLOG/ 30.000000 1.700e-03 4.520 2.622 / PLOG/ 100.000000 9.600e-03 4.320 3.641 /

1011.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+8.0

Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0.17, Ea=(-34,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.73
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -41.21

! Library reaction: NOx2018 ! Flux pairs: NCN(123), CN(41); O(30), NO(5); O(30)+NCN(123)=NO(5)+CN(41) 2.500000e+13 0.170 -0.034

1012.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.3	+6.3	+5.4	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+7.7	+6.9	+6.2	+5.6

PDepArrhenius(pressures=([0.01,0.03,0.05,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(1.6e+31,'cm^3/(mol*s)'), n=-6.65, Ea=(2718,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+31,'cm^3/(mol*s)'), n=-6.59, Ea=(2940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+31,'cm^3/(mol*s)'), n=-6.55, Ea=(3042,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+32,'cm^3/(mol*s)'), n=-6.7, Ea=(3421,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+32,'cm^3/(mol*s)'), n=-6.51, Ea=(3578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+32,'cm^3/(mol*s)'), n=-6.37, Ea=(3924,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+31,'cm^3/(mol*s)'), n=-6.08, Ea=(4106,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+30,'cm^3/(mol*s)'), n=-5.67, Ea=(4217,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+29,'cm^3/(mol*s)'), n=-5.11, Ea=(4086,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+27,'cm^3/(mol*s)'), n=-4.35, Ea=(3691,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -54.57
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = -44.92

! Library reaction: NOx2018 ! Flux pairs: OH(33), NCNOH(132); NCN(123), NCNOH(132); OH(33)+NCN(123)=NCNOH(132) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.600e+31 -6.650 2.718 / PLOG/ 0.030000 2.900e+31 -6.590 2.940 / PLOG/ 0.050000 3.800e+31 -6.550 3.042 / PLOG/ 0.100000 2.200e+32 -6.700 3.421 / PLOG/ 0.300000 1.600e+32 -6.510 3.578 / PLOG/ 1.000000 1.800e+32 -6.370 3.924 / PLOG/ 3.000000 5.400e+31 -6.080 4.106 / PLOG/ 10.000000 6.500e+30 -5.670 4.217 / PLOG/ 30.000000 2.200e+29 -5.110 4.086 / PLOG/ 100.000000 1.500e+27 -4.350 3.691 /

1013.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+5.8	+5.8	+5.7
log₁₀(k(10 bar)/[mole,m,s])	+4.5	+5.5	+5.7	+5.7

PDepArrhenius(pressures=([0.01,0.03,0.05,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(8.6e+14,'cm^3/(mol*s)'), n=-0.95, Ea=(734,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+15,'cm^3/(mol*s)'), n=-1.08, Ea=(1128,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+15,'cm^3/(mol*s)'), n=-1.17, Ea=(1391,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+16,'cm^3/(mol*s)'), n=-1.3, Ea=(1843,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+17,'cm^3/(mol*s)'), n=-1.55, Ea=(2791,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=-1.83, Ea=(4143,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+19,'cm^3/(mol*s)'), n=-2.03, Ea=(5607,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-2.08, Ea=(7339,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+18,'cm^3/(mol*s)'), n=-1.88, Ea=(8866,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+16,'cm^3/(mol*s)'), n=-1.25, Ea=(10220,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -1.26
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -1.12

! Library reaction: NOx2018 ! Flux pairs: NCN(123), NCO(118); OH(33), NH(38); OH(33)+NCN(123)=NH(38)+NCO(118) 1.000e+00 0.000 0.000 PLOG/ 0.010000 8.600e+14 -0.950 0.734 / PLOG/ 0.030000 2.600e+15 -1.080 1.128 / PLOG/ 0.050000 5.400e+15 -1.170 1.391 / PLOG/ 0.100000 1.700e+16 -1.300 1.843 / PLOG/ 0.300000 1.400e+17 -1.550 2.791 / PLOG/ 1.000000 1.700e+18 -1.830 4.143 / PLOG/ 3.000000 1.000e+19 -2.030 5.607 / PLOG/ 10.000000 2.200e+19 -2.080 7.339 / PLOG/ 30.000000 6.400e+18 -1.880 8.866 / PLOG/ 100.000000 6.300e+16 -1.250 10.220 /

1014.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.1	+5.3	+5.8	+6.0
log₁₀(k(10 bar)/[mole,m,s])	+3.7	+5.2	+5.8	+6.0

PDepArrhenius(pressures=([0.01,0.03,0.05,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.04, Ea=(1505,'cal/mol'), T0=(1,'K')), Arrhenius(A=(690000,'cm^3/(mol*s)'), n=1.94, Ea=(1748,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(1902,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+06,'cm^3/(mol*s)'), n=1.76, Ea=(2163,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.54, Ea=(2727,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.22, Ea=(3593,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=0.89, Ea=(4624,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+10,'cm^3/(mol*s)'), n=0.56, Ea=(5985,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0.38, Ea=(7329,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0.48, Ea=(8655,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -64.78
S298 (cal/mol*K) = -0.76
G298 (kcal/mol) = -64.56

! Library reaction: NOx2018 ! Flux pairs: NCN(123), HCN(39); OH(33), NO(5); OH(33)+NCN(123)=NO(5)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.900e+05 2.040 1.505 / PLOG/ 0.030000 6.900e+05 1.940 1.748 / PLOG/ 0.050000 1.200e+06 1.870 1.902 / PLOG/ 0.100000 2.900e+06 1.760 2.163 / PLOG/ 0.300000 1.900e+07 1.540 2.727 / PLOG/ 1.000000 2.600e+08 1.220 3.593 / PLOG/ 3.000000 4.100e+09 0.890 4.624 / PLOG/ 10.000000 7.100e+10 0.560 5.985 / PLOG/ 30.000000 3.900e+11 0.380 7.329 / PLOG/ 100.000000 2.600e+11 0.480 8.655 /

1015.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.0	+1.1	+2.7	+3.6

Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(23167,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.30
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -56.37

! Library reaction: NOx2018 ! Flux pairs: NCN(123), NCO(118); O2(2), NO(5); O2(2)+NCN(123)=NO(5)+NCO(118) 1.300000e+12 0.000 23.167

1016.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.9	+5.4	+5.6

Arrhenius(A=(1.9e+12,'cm^3/(mol*s)'), n=0, Ea=(6280,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -3.53

! Library reaction: NOx2018 ! Flux pairs: NCN(123), CN(41); NO(5), N2O(7); NO(5)+NCN(123)=N2O(7)+CN(41) 1.900000e+12 0.000 6.280

1017.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = 34.71
G298 (kcal/mol) = -14.37

! Library reaction: NOx2018 ! Flux pairs: NCN(123), CN(41); NCN(123), N2(4); NCN(123), CN(41); NCN(123)+NCN(123)=N2(4)+CN(41)+CN(41) 3.700000e+12 0.000 0.000

1018.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+2.3	+4.1	+5.0

Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(24100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 48.67
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = 48.30

! Library reaction: NOx2018 ! Flux pairs: NCN(123), HNCN(122); H2(17), H(32); H2(17)+NCN(123)=H(32)+HNCN(122) 4.100000e+13 0.000 24.100

1019.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=-0.05, Ea=(72,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -95.90
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -96.05

! Library reaction: NOx2018 ! Flux pairs: HNCN(122), HNC(117); O(30), NO(5); O(30)+HNCN(122)=NO(5)+HNC(117) 1.200000e+14 -0.050 0.072

1020.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(5.6e+13,'cm^3/(mol*s)'), n=-0.05, Ea=(72,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.53
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -48.52

! Library reaction: NOx2018 ! Flux pairs: HNCN(122), NCO(118); O(30), NH(38); O(30)+HNCN(122)=NH(38)+NCO(118) 5.600000e+13 -0.050 0.072

1021.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(9.4e+12,'cm^3/(mol*s)'), n=-0.05, Ea=(72,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.81
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -33.89

! Library reaction: NOx2018 ! Flux pairs: HNCN(122), CN(41); O(30), HNO(103); O(30)+HNCN(122)=HNO(103)+CN(41) 9.400000e+12 -0.050 0.072

1022.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.4

Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.48, Ea=(-1887,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.23
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -62.06

! Library reaction: NOx2018 ! Flux pairs: HNCN(122), NCN(123); OH(33), H2O(3); OH(33)+HNCN(122)=H2O(3)+NCN(123) 1.000000e+05 2.480 -1.887

1023.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.0	+0.7	+2.7	+3.7

Arrhenius(A=(1.3e+08,'cm^3/(mol*s)'), n=1.28, Ea=(24200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.28
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = 6.10

! Library reaction: NOx2018 ! Flux pairs: HNCN(122), NCN(123); O2(2), HO2(53); O2(2)+HNCN(122)=HO2(53)+NCN(123) 1.300000e+08 1.280 24.200

1024.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.9	+0.9	+3.9	+5.1
log₁₀(k(10 bar)/[mole,m,s])	-10.5	+1.0	+4.2	+5.6

PDepArrhenius(pressures=([0.01,0.03,0.05,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(2.1e+35,'s^-1'), n=-7.73, Ea=(56420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+35,'s^-1'), n=-7.67, Ea=(56870,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+35,'s^-1'), n=-7.61, Ea=(57080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.5e+36,'s^-1'), n=-7.93, Ea=(57930,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+34,'s^-1'), n=-7.2, Ea=(57900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+36,'s^-1'), n=-7.62, Ea=(59640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+36,'s^-1'), n=-7.27, Ea=(60540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+34,'s^-1'), n=-6.81, Ea=(61640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+32,'s^-1'), n=-6.1, Ea=(62400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+29,'s^-1'), n=-4.97, Ea=(62850,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 53.31
S298 (cal/mol*K) = 31.91
G298 (kcal/mol) = 43.80

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), NH(38); NCNOH(132), NCO(118); NCNOH(132)=NH(38)+NCO(118) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.100e+35 -7.730 56.420 / PLOG/ 0.030000 4.000e+35 -7.670 56.870 / PLOG/ 0.050000 4.000e+35 -7.610 57.080 / PLOG/ 0.100000 8.500e+36 -7.930 57.930 / PLOG/ 0.300000 8.600e+34 -7.200 57.900 / PLOG/ 1.000000 5.800e+36 -7.620 59.640 / PLOG/ 3.000000 1.000e+36 -7.270 60.540 / PLOG/ 10.000000 7.100e+34 -6.810 61.640 / PLOG/ 30.000000 6.200e+32 -6.100 62.400 / PLOG/ 100.000000 1.900e+29 -4.970 62.850 /

1025.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.9	-7.7	-3.0	-0.7
log₁₀(k(10 bar)/[mole,m,s])	-18.9	-5.1	-0.7	+1.3

PDepArrhenius(pressures=([0.01,0.03,0.05,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(9.9e-28,'s^-1'), n=8.75, Ea=(50680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1500,'s^-1'), n=0.49, Ea=(71770,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e-16,'s^-1'), n=5.85, Ea=(56960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00016,'s^-1'), n=2.58, Ea=(64160,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.93,'s^-1'), n=1.66, Ea=(64190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+10,'s^-1'), n=-1.12, Ea=(66840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+15,'s^-1'), n=-2.31, Ea=(67060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.9e+20,'s^-1'), n=-3.63, Ea=(68410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+24,'s^-1'), n=-4.35, Ea=(69140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+26,'s^-1'), n=-4.81, Ea=(69960,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 66.10
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = 58.21

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), H(32); NCNOH(132), NCNO(133); NCNOH(132)=>H(32)+NCNO(133) 1.000e+00 0.000 0.000 PLOG/ 0.010000 9.900e-28 8.750 50.680 / PLOG/ 0.030000 1.500e+03 0.490 71.770 / PLOG/ 0.050000 1.600e-16 5.850 56.960 / PLOG/ 0.100000 1.600e-04 2.580 64.160 / PLOG/ 0.300000 9.300e-01 1.660 64.190 / PLOG/ 1.000000 2.100e+10 -1.120 66.840 / PLOG/ 3.000000 1.500e+15 -2.310 67.060 / PLOG/ 10.000000 5.900e+20 -3.630 68.410 / PLOG/ 30.000000 1.700e+24 -4.350 69.140 / PLOG/ 100.000000 9.200e+26 -4.810 69.960 /

1026.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.9	-0.8	+2.5	+3.9
log₁₀(k(10 bar)/[mole,m,s])	-11.6	+0.1	+3.5	+5.0

PDepArrhenius(pressures=([0.01,0.03,0.05,0.1,0.3,1,3,10,30,100],'atm'), arrhenius=[Arrhenius(A=(1.5e+23,'s^-1'), n=-4.81, Ea=(52570,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+24,'s^-1'), n=-4.88, Ea=(53810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+24,'s^-1'), n=-4.97, Ea=(54490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+27,'s^-1'), n=-5.53, Ea=(55960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+27,'s^-1'), n=-5.35, Ea=(56960,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+30,'s^-1'), n=-6.14, Ea=(59260,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+31,'s^-1'), n=-6.14, Ea=(60460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+31,'s^-1'), n=-5.99, Ea=(61650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+30,'s^-1'), n=-5.57, Ea=(62460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.3e+28,'s^-1'), n=-4.78, Ea=(62950,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = 31.62
G298 (kcal/mol) = -19.64

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), NO(5); NCNOH(132), HCN(39); NCNOH(132)=NO(5)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.010000 1.500e+23 -4.810 52.570 / PLOG/ 0.030000 1.200e+24 -4.880 53.810 / PLOG/ 0.050000 5.400e+24 -4.970 54.490 / PLOG/ 0.100000 1.200e+27 -5.530 55.960 / PLOG/ 0.300000 1.700e+27 -5.350 56.960 / PLOG/ 1.000000 4.200e+30 -6.140 59.260 / PLOG/ 3.000000 2.100e+31 -6.140 60.460 / PLOG/ 10.000000 3.400e+31 -5.990 61.650 / PLOG/ 30.000000 5.300e+30 -5.570 62.460 / PLOG/ 100.000000 4.300e+28 -4.780 62.950 /

1027.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.96
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = -3.95

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), HNCN(122); H(32), OH(33); H(32)+NCNOH(132)=OH(33)+HNCN(122) 1.200000e+14 0.000 0.000

1028.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -38.06

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), NCNO(133); O(30), OH(33); O(30)+NCNOH(132)=>OH(33)+NCNO(133) 1.200000e+14 0.000 0.000

1029.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -34.04
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -35.32

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), CN(41); O(30), HONO(107); O(30)+NCNOH(132)=HONO(107)+CN(41) 6.000000e+13 0.000 0.000

1030.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.66
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -52.72

! Library reaction: NOx2018 ! Flux pairs: NCNOH(132), NCNO(133); OH(33), H2O(3); OH(33)+NCNOH(132)=>H2O(3)+NCNO(133) 6.000000e+13 0.000 0.000

1031.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.15
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = -61.94

! Library reaction: NOx2018 ! Flux pairs: NCNO(133), HNC(117); H(32), NO(5); H(32)+NCNO(133)=>NO(5)+HNC(117) 6.000000e+13 0.000 0.000

1032.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.16
S298 (cal/mol*K) = 0.12
G298 (kcal/mol) = -84.19

! Library reaction: NOx2018 ! Flux pairs: NCNO(133), NCO(118); O(30), NO(5); O(30)+NCNO(133)=>NO(5)+NCO(118) 6.000000e+13 0.000 0.000

1033.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.6	+6.4	+6.8

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(7322,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.72
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = 16.00

! Library reaction: NOx2018 ! Flux pairs: HNCNH(124), HNCN(122); H(32), H2(17); H(32)+HNCNH(124)=H2(17)+HNCN(122) 4.800000e+08 1.500 7.322

1034.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+6.0	+6.6	+7.0

Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = 7.43
G298 (kcal/mol) = 16.90

! Library reaction: NOx2018 ! Flux pairs: HNCNH(124), HNCN(122); O(30), OH(33); O(30)+HNCNH(124)=OH(33)+HNCN(122) 3.400000e+08 1.500 4.630

1035.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.4	+6.7	+7.0

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-89,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.16
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = 2.24

! Library reaction: NOx2018 ! Flux pairs: HNCNH(124), HNCN(122); OH(33), H2O(3); OH(33)+HNCNH(124)=H2O(3)+HNCN(122) 2.400000e+06 2.000 -0.089

1036.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.6	+3.2	+1.2	-0.6
log₁₀(k(10 bar)/[mole,m,s])	+6.1	+4.2	+2.4	+0.7

Troe(arrheniusHigh=Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(192,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.5e+16,'cm^6/(mol^2*s)'), n=0, Ea=(-2841,'cal/mol'), T0=(1,'K')), alpha=5, T3=(1e-30,'K'), T1=(120,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -40.07
S298 (cal/mol*K) = -32.80
G298 (kcal/mol) = -30.30

! Library reaction: NOx2018 ! Flux pairs: NO(5), CH3NO(130); CH3(55), CH3NO(130); NO(5)+CH3(55)(+M)=CH3NO(130)(+M) 9.000e+12 0.000 0.192 LOW/ 2.500e+16 0.000 -2.841 / TROE/ 5.000e+00 1e-30 120 1e+30 /

1037.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.1	+7.4	+7.6

Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(378,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.63
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = -31.13

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH2NO(134); H(32), H2(17); H(32)+CH3NO(130)=H2(17)+CH2NO(134) 4.400000e+08 1.500 0.378

1038.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.2	+6.8	+7.1

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(3616,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.23
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = -30.23

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH2NO(134); O(30), OH(33); O(30)+CH3NO(130)=OH(33)+CH2NO(134) 3.300000e+08 1.500 3.616

1039.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.8	+7.1	+7.3

Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -45.19
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -44.89

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH2NO(134); OH(33), H2O(3); OH(33)+CH3NO(130)=H2O(3)+CH2NO(134) 3.600000e+06 2.000 -1.192

1040.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+4.3	+5.0	+5.5

Arrhenius(A=(790000,'cm^3/(mol*s)'), n=1.87, Ea=(5415,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -4.14
G298 (kcal/mol) = -30.26

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH2NO(134); CH3(55), CH4(19); CH3(55)+CH3NO(130)=CH2NO(134)+CH4(19) 7.900000e+05 1.870 5.415

1041.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.0	+6.5	+6.7

Arrhenius(A=(2.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(1073,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.89
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -33.09

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH2NO(134); NH2(37), NH3(6); NH2(37)+CH3NO(130)=NH3(6)+CH2NO(134) 2.800000e+06 1.940 1.073

1042.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.5	+6.8	+7.1

Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=2.08, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = 2.60
G298 (kcal/mol) = -33.79

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH3(55); O(30), NO2(29); O(30)+CH3NO(130)=NO2(29)+CH3(55) 1.700000e+06 2.080 0.000

1043.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.2	+6.3	+6.3

Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(994,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.81
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -8.73

! Library reaction: NOx2018 ! Flux pairs: CH3NO(130), CH3(55); OH(33), HONO(107); OH(33)+CH3NO(130)=HONO(107)+CH3(55) 2.500000e+12 0.000 0.994

1044.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-5.8	+3.3	+5.6	+6.4
log₁₀(k(10 bar)/[mole,m,s])	-5.8	+3.6	+6.2	+7.2

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(6.9e+41,'s^-1'), n=-9.3, Ea=(51702,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+42,'s^-1'), n=-9.11, Ea=(53838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+38,'s^-1'), n=-7.64, Ea=(53579,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -14.22
S298 (cal/mol*K) = 23.87
G298 (kcal/mol) = -21.33

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), H(32); CH2NO(134), HNCO(120); CH2NO(134)=H(32)+HNCO(120) 1.000e+00 0.000 0.000 PLOG/ 0.100000 6.900e+41 -9.300 51.702 / PLOG/ 1.000000 2.300e+42 -9.110 53.838 / PLOG/ 10.000000 1.700e+38 -7.640 53.579 /

1045.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.50
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = -35.74

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), CH3(55); H(32), NO(5); H(32)+CH2NO(134)=NO(5)+CH3(55) 4.000000e+13 0.000 0.000

1046.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.6	+7.7

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -48.71

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), HCNO(125); H(32), H2(17); H(32)+CH2NO(134)=H2(17)+HCNO(125) 4.800000e+08 1.500 -0.894

1047.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -102.42
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -103.07

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), CH2O(43); O(30), NO(5); O(30)+CH2NO(134)=NO(5)+CH2O(43) 7.000000e+13 0.000 0.000

1048.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -47.53
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -47.81

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), HCNO(125); O(30), OH(33); O(30)+CH2NO(134)=OH(33)+HCNO(125) 3.300000e+08 1.500 -0.894

1049.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.25
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -30.05

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), CH2OH(61); OH(33), NO(5); OH(33)+CH2NO(134)=NO(5)+CH2OH(61) 4.000000e+13 0.000 0.000

1050.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.1

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -62.47

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), HCNO(125); OH(33), H2O(3); OH(33)+CH2NO(134)=H2O(3)+HCNO(125) 2.400000e+06 2.000 -1.192

1051.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.3	+6.0	+5.8

Arrhenius(A=(1.1e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(3895,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.37
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -56.35

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), CH2O(43); O2(2), NO2(29); O2(2)+CH2NO(134)=NO2(29)+CH2O(43) 1.100000e+23 -3.290 3.895

1052.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.84
S298 (cal/mol*K) = 1.16
G298 (kcal/mol) = -23.19

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), C2H5(66); CH3(55), NO(5); CH2NO(134)+CH3(55)=NO(5)+C2H5(66) 3.000000e+13 0.000 0.000

1053.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.1	+6.3	+6.5

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-1113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -49.79
S298 (cal/mol*K) = -6.56
G298 (kcal/mol) = -47.84

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), HCNO(125); CH3(55), CH4(19); CH2NO(134)+CH3(55)=HCNO(125)+CH4(19) 1.600000e+06 1.870 -1.113

1054.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.27
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -25.44

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), CH4N(131); NH2(37), NO(5); NH2(37)+CH2NO(134)=NO(5)+CH4N(131) 3.000000e+13 0.000 0.000

1055.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-1152,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.19
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -50.67

! Library reaction: NOx2018 ! Flux pairs: CH2NO(134), HCNO(125); NH2(37), NH3(6); NH2(37)+CH2NO(134)=NH3(6)+HCNO(125) 1.800000e+06 1.940 -1.152

1056.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+5.1	+5.1	+5.1

Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -40.28
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -29.75

! Library reaction: NOx2018 ! Flux pairs: NO(5), S(135); C2H5(66), S(135); NO(5)+C2H5(66)=S(135) 1.400000e+11 0.000 0.000

1057.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+6.0	+6.6	+7.0

Arrhenius(A=(9.8e+13,'cm^3/(mol*s)'), n=0, Ea=(9220,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -28.42
S298 (cal/mol*K) = 32.28
G298 (kcal/mol) = -38.03

! Library reaction: NOx2018 ! Flux pairs: S(135), C2H4(59); H(32), H2(17); H(32), NO(5); H(32)+S(135)=>NO(5)+H2(17)+C2H4(59) 9.800000e+13 0.000 9.220

1058.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.1	+7.4	+7.6

Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(378,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -35.47
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -35.72

! Library reaction: NOx2018 ! Flux pairs: S(135), S(136); H(32), H2(17); H(32)+S(135)=H2(17)+S(136) 4.400000e+08 1.500 0.378

1059.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.5	+7.6	+8.5

Arrhenius(A=(1.1e-07,'cm^3/(mol*s)'), n=6.5, Ea=(274,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = 33.93
G298 (kcal/mol) = -37.13

! Library reaction: NOx2018 ! Flux pairs: S(135), C2H4(59); O(30), OH(33); O(30), NO(5); O(30)+S(135)=>NO(5)+OH(33)+C2H4(59) 1.100000e-07 6.500 0.274

1060.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.2	+6.8	+7.1

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(3616,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -34.07
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -34.81

! Library reaction: NOx2018 ! Flux pairs: S(135), S(136); O(30), OH(33); O(30)+S(135)=OH(33)+S(136) 3.300000e+08 1.500 3.616

1061.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.7	+7.2	+7.5

Arrhenius(A=(9.2e+06,'cm^3/(mol*s)'), n=2, Ea=(990,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -42.97
S298 (cal/mol*K) = 29.59
G298 (kcal/mol) = -51.79

! Library reaction: NOx2018 ! Flux pairs: S(135), C2H4(59); OH(33), H2O(3); OH(33), NO(5); OH(33)+S(135)=>NO(5)+H2O(3)+C2H4(59) 9.200000e+06 2.000 0.990

1062.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.8	+7.1	+7.3

Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -50.03
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -49.48

! Library reaction: NOx2018 ! Flux pairs: S(135), S(136); OH(33), H2O(3); OH(33)+S(135)=H2O(3)+S(136) 3.600000e+06 2.000 -1.192

1063.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.9	+4.5	+5.5

Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16850,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = 29.71
G298 (kcal/mol) = -20.60

! Library reaction: NOx2018 ! Flux pairs: S(135), C2H4(59); HO2(53), NO(5); HO2(53), H2O2(54); HO2(53)+S(135)=>NO(5)+H2O2(54)+C2H4(59) 1.100000e+05 2.500 16.850

1064.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-3.4	+0.6	+2.7

Arrhenius(A=(730000,'cm^3/(mol*s)'), n=2.5, Ea=(49160,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 26.54
S298 (cal/mol*K) = 34.12
G298 (kcal/mol) = 16.37

! Library reaction: NOx2018 ! Flux pairs: S(135), C2H4(59); O2(2), NO(5); O2(2), HO2(53); O2(2)+S(135)=>NO(5)+HO2(53)+C2H4(59) 7.300000e+05 2.500 49.160

1065.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+8.5	+10.1	+10.9

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.05
S298 (cal/mol*K) = 31.43
G298 (kcal/mol) = -2.31

! Library reaction: NOx2018 ! Flux pairs: S(136), NO(5); S(136), C2H4(59); S(136)=NO(5)+C2H4(59) 2.000000e+13 0.000 22.000

1066.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.1	+7.4	+7.6

Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(378,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 9.30
S298 (cal/mol*K) = 5.88
G298 (kcal/mol) = 7.54

! Library reaction: NOx2018 ! Flux pairs: S(137), S(138); H(32), H2(17); H(32)+S(137)=H2(17)+S(138) 4.400000e+08 1.500 0.378

1067.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.6	+6.8	+7.0

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(2782,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = 15.86
G298 (kcal/mol) = 0.56

! Library reaction: NOx2018 ! Flux pairs: S(137), C2H3(67); H(32), HNO(103); H(32)+S(137)=HNO(103)+C2H3(67) 1.800000e+13 0.000 2.782

1068.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.2	+6.8	+7.1

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(3616,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 10.70
S298 (cal/mol*K) = 7.53
G298 (kcal/mol) = 8.45

! Library reaction: NOx2018 ! Flux pairs: S(137), S(138); O(30), OH(33); O(30)+S(137)=OH(33)+S(138) 3.300000e+08 1.500 3.616

1069.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+8.5	+8.8	+9.1

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=2.08, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.19
S298 (cal/mol*K) = 9.39
G298 (kcal/mol) = -21.99

! Library reaction: NOx2018 ! Flux pairs: S(137), C2H3(67); O(30), NO2(29); O(30)+S(137)=NO2(29)+C2H3(67) 1.700000e+08 2.080 0.000

1070.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.8	+7.1	+7.3

Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.26
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -6.21

! Library reaction: NOx2018 ! Flux pairs: S(137), S(138); OH(33), H2O(3); OH(33)+S(137)=H2O(3)+S(138) 3.600000e+06 2.000 -1.192

1071.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.2	+6.3	+6.3

Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(994,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.02
S298 (cal/mol*K) = 6.51
G298 (kcal/mol) = 3.08

! Library reaction: NOx2018 ! Flux pairs: S(137), C2H3(67); OH(33), HONO(107); OH(33)+S(137)=HONO(107)+C2H3(67) 2.500000e+12 0.000 0.994

1072.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.4	+2.2	+5.5	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-9.4	+2.7	+6.2	+7.8

Troe(arrheniusHigh=Arrhenius(A=(1.8e+16,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.259e+17,'cm^3/(mol*s)'), n=0, Ea=(42000,'cal/mol'), T0=(1,'K')), alpha=0.183, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = 61.65
S298 (cal/mol*K) = 38.05
G298 (kcal/mol) = 50.31

! Library reaction: NOx2018 ! Flux pairs: S(139), NO2(29); S(139), CH3(55); S(139)(+M)=NO2(29)+CH3(55)(+M) 1.800e+16 0.000 58.500 LOW/ 1.259e+17 0.000 42.000 / TROE/ 1.830e-01 1e-30 1e+30 /

1073.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+5.7	+6.0	+6.1

Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(3730,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.18
S298 (cal/mol*K) = 11.61
G298 (kcal/mol) = -12.64

! Library reaction: NOx2018 ! Flux pairs: S(139), CH3(55); H(32), HNO2(110); H(32)+S(139)=HNO2(110)+CH3(55) 3.300000e+12 0.000 3.730

1074.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.3	+5.6	+5.7

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(3730,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = 13.50
G298 (kcal/mol) = -12.16

! Library reaction: NOx2018 ! Flux pairs: S(139), CH3NO(130); H(32), OH(33); H(32)+S(139)=OH(33)+CH3NO(130) 1.400000e+12 0.000 3.730

1075.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.7	+6.3	+6.7

Arrhenius(A=(4.9e+13,'cm^3/(mol*s)'), n=0, Ea=(9220,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.69
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -3.42

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); H(32), H2(17); H(32)+S(139)=H2(17)+S(140) 4.900000e+13 0.000 9.220

1076.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+6.0	+6.4	+6.6

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5350,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.29
S298 (cal/mol*K) = 4.10
G298 (kcal/mol) = -2.52

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); O(30), OH(33); O(30)+S(139)=OH(33)+S(140) 1.500000e+13 0.000 5.350

1077.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.5	+5.9	+6.2

Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.25
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -17.18

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); OH(33), H2O(3); OH(33)+S(139)=H2O(3)+S(140) 5.000000e+05 2.000 1.000

1078.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+1.5	+3.1	+4.0

Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = 14.02

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); HO2(53), H2O2(54); HO2(53)+S(139)=H2O2(54)+S(140) 3.000000e+12 0.000 23.000

1079.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.6	-5.2	-1.0	+1.1

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 52.26
S298 (cal/mol*K) = 4.29
G298 (kcal/mol) = 50.98

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); O2(2), HO2(53); O2(2)+S(139)=HO2(53)+S(140) 2.000000e+13 0.000 57.000

1080.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+3.9	+5.2	+6.0

Arrhenius(A=(0.55,'cm^3/(mol*s)'), n=4, Ea=(8300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -2.55

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); CH3(55), CH4(19); CH3(55)+S(139)=S(140)+CH4(19) 5.500000e-01 4.000 8.300

1081.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.5	+4.7

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.68
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -4.14

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); CH3O(62), CH3OH(60); CH3O(62)+S(139)=S(140)+CH3OH(60) 3.000000e+11 0.000 7.000

1082.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.5	-1.5	+0.8	+2.0

Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(32000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 22.91
S298 (cal/mol*K) = 1.21
G298 (kcal/mol) = 22.55

! Library reaction: NOx2018 ! Flux pairs: S(139), S(140); NO2(29), HONO(107); NO2(29)+S(139)=HONO(107)+S(140) 3.000000e+11 0.000 32.000

1083.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.7	+5.1	+7.7	+9.1
log₁₀(k(10 bar)/[mole,m,s])	-2.7	+5.1	+7.8	+9.1

PDepArrhenius(pressures=([0.05,1],'atm'), arrhenius=[Arrhenius(A=(5e+11,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -35.69
S298 (cal/mol*K) = 36.88
G298 (kcal/mol) = -46.68

! Library reaction: NOx2018 ! Flux pairs: S(140), NO(5); S(140), CH2O(43); S(140)=NO(5)+CH2O(43) 1.000e+00 0.000 0.000 PLOG/ 0.050000 5.000e+11 0.000 36.000 / PLOG/ 1.000000 1.000e+13 0.000 36.000 /

1084.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -39.86
S298 (cal/mol*K) = 12.00
G298 (kcal/mol) = -43.44

! Library reaction: NOx2018 ! Flux pairs: S(140), CH3(55); H(32), NO2(29); H(32)+S(140)=NO2(29)+CH3(55) 5.000000e+13 0.000 0.000

1085.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -108.78
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = -110.77

! Library reaction: NOx2018 ! Flux pairs: S(140), CH2O(43); O(30), NO2(29); O(30)+S(140)=NO2(29)+CH2O(43) 5.000000e+13 0.000 0.000

1086.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -35.61
S298 (cal/mol*K) = 7.16
G298 (kcal/mol) = -37.75

! Library reaction: NOx2018 ! Flux pairs: S(140), CH2OH(61); OH(33), NO2(29); OH(33)+S(140)=NO2(29)+CH2OH(61) 1.000000e+13 0.000 0.000

1087.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.57
S298 (cal/mol*K) = 3.79
G298 (kcal/mol) = -85.70

! Library reaction: NOx2018 ! Flux pairs: S(140), CH2O(43); OH(33), HONO(107); OH(33)+S(140)=HONO(107)+CH2O(43) 1.000000e+13 0.000 0.000

1088.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.20
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = -30.88

! Library reaction: NOx2018 ! Flux pairs: S(140), C2H5(66); CH3(55), NO2(29); S(140)+CH3(55)=NO2(29)+C2H5(66) 5.000000e+13 0.000 0.000

1089.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.0	+3.1	+6.0	+6.8
log₁₀(k(10 bar)/[mole,m,s])	-9.0	+3.5	+6.6	+7.7

PDepArrhenius(pressures=([0.01,0.046,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(3e+62,'s^-1'), n=-15.03, Ea=(71312,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.9e+64,'s^-1'), n=-15.52, Ea=(73513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+65,'s^-1'), n=-15.64, Ea=(74502,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+66,'s^-1'), n=-15.49, Ea=(76756,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.6e+63,'s^-1'), n=-14.48, Ea=(77543,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 62.49
S298 (cal/mol*K) = 40.77
G298 (kcal/mol) = 50.34

! Library reaction: NOx2018 ! Flux pairs: S(141), NO2(29); S(141), C2H5(66); S(141)=NO2(29)+C2H5(66) 1.000e+00 0.000 0.000 PLOG/ 0.010000 3.000e+62 -15.030 71.312 / PLOG/ 0.046000 8.900e+64 -15.520 73.513 / PLOG/ 0.100000 5.600e+65 -15.640 74.502 / PLOG/ 1.000000 2.200e+66 -15.490 76.756 / PLOG/ 10.000000 8.600e+63 -14.480 77.543 /

1090.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-8.0	+2.7	+5.0	+5.5
log₁₀(k(10 bar)/[mole,m,s])	-8.0	+2.9	+5.4	+6.2

PDepArrhenius(pressures=([0.01,0.046,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.8e+80,'s^-1'), n=-20.74, Ea=(74131,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+77,'s^-1'), n=-19.55, Ea=(73632,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+74,'s^-1'), n=-18.87, Ea=(73231,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e+67,'s^-1'), n=-16.52, Ea=(71461,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+59,'s^-1'), n=-13.71, Ea=(68719,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 27.17
S298 (cal/mol*K) = 34.89
G298 (kcal/mol) = 16.77

! Library reaction: NOx2018 ! Flux pairs: S(141), HNO2(110); S(141), C2H4(59); S(141)=HNO2(110)+C2H4(59) 1.000e+00 0.000 0.000 PLOG/ 0.010000 2.800e+80 -20.740 74.131 / PLOG/ 0.046000 1.100e+77 -19.550 73.632 / PLOG/ 0.100000 9.700e+74 -18.870 73.231 / PLOG/ 1.000000 6.900e+67 -16.520 71.461 / PLOG/ 10.000000 1.000e+59 -13.710 68.719 /

1091.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-42.5	-28.3	-25.1	-24.2

Arrhenius(A=(8.9e+51,'s^-1'), n=-20.019, Ea=(92377,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.48
S298 (cal/mol*K) = 34.64
G298 (kcal/mol) = -3.84

! Library reaction: NOx2018 ! Flux pairs: S(141), H2O(3); S(141), S(137); S(141)=H2O(3)+S(137) 8.900000e+51 -20.019 92.377

1092.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.5	+0.1	+4.7	+7.0

Arrhenius(A=(2.1e+10,'s^-1'), n=1, Ea=(60660,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = -0.25

! Library reaction: NOx2018 ! Flux pairs: S(141), S(142); S(141)=S(142) 2.100000e+10 1.000 60.660

1093.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+6.0	+6.6	+7.0

Arrhenius(A=(9.8e+13,'cm^3/(mol*s)'), n=0, Ea=(9220,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -0.68
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = -2.43

! Library reaction: NOx2018 ! Flux pairs: S(141), S(143); H(32), H2(17); H(32)+S(141)=H2(17)+S(143) 9.800000e+13 0.000 9.220

1094.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+5.7	+6.2	+6.6

Arrhenius(A=(2.6e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.56
S298 (cal/mol*K) = 6.07
G298 (kcal/mol) = -13.37

! Library reaction: NOx2018 ! Flux pairs: S(141), S(144); H(32), H2(17); H(32)+S(141)=H2(17)+S(144) 2.600000e+07 1.650 2.827

1095.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+5.3	+5.6	+5.7

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(3730,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = 13.70
G298 (kcal/mol) = -11.59

! Library reaction: NOx2018 ! Flux pairs: S(141), S(135); H(32), OH(33); H(32)+S(141)=OH(33)+S(135) 1.400000e+12 0.000 3.730

1096.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.5	+7.6	+8.5

Arrhenius(A=(1.1e-07,'cm^3/(mol*s)'), n=6.5, Ea=(274,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.72
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = -1.52

! Library reaction: NOx2018 ! Flux pairs: S(141), S(143); O(30), OH(33); O(30)+S(141)=OH(33)+S(143) 1.100000e-07 6.500 0.274

1097.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.4	+6.9	+7.2

Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = 7.72
G298 (kcal/mol) = -12.47

! Library reaction: NOx2018 ! Flux pairs: S(141), S(144); O(30), OH(33); O(30)+S(141)=OH(33)+S(144) 1.900000e+07 1.850 1.824

1098.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.7	+7.2	+7.5

Arrhenius(A=(9.2e+06,'cm^3/(mol*s)'), n=2, Ea=(990,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.23
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -16.19

! Library reaction: NOx2018 ! Flux pairs: S(141), S(143); OH(33), H2O(3); OH(33)+S(141)=H2O(3)+S(143) 9.200000e+06 2.000 0.990

1099.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.1	+6.1	+6.2

Arrhenius(A=(4.6e+11,'cm^3/(mol*s)'), n=0.15, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.12
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -27.13

! Library reaction: NOx2018 ! Flux pairs: S(141), S(144); OH(33), H2O(3); OH(33)+S(141)=H2O(3)+S(144) 4.600000e+11 0.150 0.000

1100.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+4.5	+4.4	+4.4

Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.39
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = -32.78

! Library reaction: NOx2018 ! Flux pairs: S(141), C2H6O(93); OH(33), NO2(29); OH(33)+S(141)=NO2(29)+C2H6O(93) 2.000000e+10 0.000 -1.000

1101.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+2.9	+4.5	+5.5

Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16850,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.00
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 15.01

! Library reaction: NOx2018 ! Flux pairs: S(141), S(143); HO2(53), H2O2(54); HO2(53)+S(141)=H2O2(54)+S(143) 1.100000e+05 2.500 16.850

1102.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.2	+4.4	+5.2

Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.11
S298 (cal/mol*K) = 3.50
G298 (kcal/mol) = 4.06

! Library reaction: NOx2018 ! Flux pairs: S(141), S(144); HO2(53), H2O2(54); HO2(53)+S(141)=H2O2(54)+S(144) 8.200000e+03 2.550 10.750

1103.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-3.4	+0.6	+2.7

Arrhenius(A=(730000,'cm^3/(mol*s)'), n=2.5, Ea=(49160,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 54.28
S298 (cal/mol*K) = 7.73
G298 (kcal/mol) = 51.98

! Library reaction: NOx2018 ! Flux pairs: S(141), S(143); O2(2), HO2(53); O2(2)+S(141)=HO2(53)+S(143) 7.300000e+05 2.500 49.160

1104.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.8	+5.0	+5.8

Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.54
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -1.56

! Library reaction: NOx2018 ! Flux pairs: S(141), S(143); CH3(55), CH4(19); CH3(55)+S(141)=CH4(19)+S(143) 2.200000e+02 3.180 9.622

1105.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.2	+5.9

Arrhenius(A=(730,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.43
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = -12.50

! Library reaction: NOx2018 ! Flux pairs: S(141), S(144); CH3(55), CH4(19); CH3(55)+S(141)=CH4(19)+S(144) 7.300000e+02 2.990 7.948

1106.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.1	+2.9	+3.9	+4.4

Arrhenius(A=(9.4e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.53
S298 (cal/mol*K) = -31.84
G298 (kcal/mol) = 15.02

! Library reaction: NOx2018 ! Flux pairs: NO2(29), S(143); C2H4(59), S(143); NO2(29)+C2H4(59)=S(143) 9.400000e+11 0.000 14.000

1107.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+8.5	+10.1	+10.9

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 5.36
S298 (cal/mol*K) = 31.66
G298 (kcal/mol) = -4.07

! Library reaction: NOx2018 ! Flux pairs: S(144), NO2(29); S(144), C2H4(59); S(144)=NO2(29)+C2H4(59) 2.000000e+13 0.000 22.000

1108.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+6.0	+5.3	+4.7
log₁₀(k(10 bar)/[mole,m,s])	+7.1	+6.5	+5.9	+5.3

Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.14e+25,'cm^6/(mol^2*s)'), n=-2.8, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1e-30,'K'), T1=(900,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -41.87
S298 (cal/mol*K) = -33.75
G298 (kcal/mol) = -31.81

! Library reaction: NOx2018 ! Flux pairs: NO(5), S(145); CH3O(62), S(145); NO(5)+CH3O(62)(+M)=S(145)(+M) 6.000e+14 -0.600 0.000 LOW/ 8.140e+25 -2.800 0.000 / TROE/ 1.000e+00 1e-30 900 1e+30 /

1109.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+4.7	+4.8	+4.9

Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(1900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -63.32
S298 (cal/mol*K) = 9.26
G298 (kcal/mol) = -66.08

! Library reaction: NOx2018 ! Flux pairs: S(145), CH3OH(60); H(32), NO(5); H(32)+S(145)=NO(5)+CH3OH(60) 1.200000e+11 0.000 1.900

1110.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+4.7	+4.9	+4.9

Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(1900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.39
S298 (cal/mol*K) = 35.32
G298 (kcal/mol) = -51.92

! Library reaction: NOx2018 ! Flux pairs: S(145), CH2O(43); H(32), H2(17); H(32), NO(5); H(32)+S(145)=NO(5)+H2(17)+CH2O(43) 1.400000e+11 0.000 1.900

1111.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.0	+6.4	+6.6

Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(5210,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.22
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -32.27

! Library reaction: NOx2018 ! Flux pairs: S(145), CH3O(62); O(30), NO2(29); O(30)+S(145)=NO2(29)+CH3O(62) 1.400000e+13 0.000 5.210

1112.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+7.0	+7.3	+7.4

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(3505,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -33.90

! Library reaction: NOx2018 ! Flux pairs: S(145), CH3OH(60); OH(33), NO2(29); OH(33)+S(145)=NO2(29)+CH3OH(60) 6.000000e+13 0.000 3.505

1113.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.1	+7.1	+7.0	+7.0
log₁₀(k(10 bar)/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Troe(arrheniusHigh=Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.43e+19,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -43.29
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = -33.20

! Library reaction: NOx2018 ! Flux pairs: NO(5), S(142); C2H5O(76), S(142); NO(5)+C2H5O(76)(+M)=S(142)(+M) 1.200e+13 0.000 -0.143 LOW/ 9.430e+19 0.000 0.000 / TROE/ 6.000e-01 1e-30 1e+30 1e+30 /

1114.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+7.4	+7.7	+7.8

Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(3505,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.50
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -32.54

! Library reaction: NOx2018 ! Flux pairs: S(142), C2H6O(93); OH(33), NO2(29); OH(33)+S(142)=NO2(29)+C2H6O(93) 1.600000e+14 0.000 3.505

1115.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.8	+6.4	+6.1	+6.0
log₁₀(k(10 bar)/[mole,m,s])	+6.9	+6.6	+6.4	+6.3

Troe(arrheniusHigh=Arrhenius(A=(2.2e+15,'cm^3/(mol*s)'), n=-0.88, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.911e+23,'cm^6/(mol^2*s)'), n=-1.74, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -41.75
S298 (cal/mol*K) = -39.61
G298 (kcal/mol) = -29.95

! Library reaction: NOx2018 ! Flux pairs: NO2(29), S(146); CH3O(62), S(146); NO2(29)+CH3O(62)(+M)=S(146)(+M) 2.200e+15 -0.880 0.000 LOW/ 2.911e+23 -1.740 0.000 / TROE/ 6.000e-01 1e-30 1e+30 1e+30 /

1116.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.85
S298 (cal/mol*K) = 14.77
G298 (kcal/mol) = -41.25

! Library reaction: NOx2018 ! Flux pairs: S(146), CH3O(62); H(32), HONO(107); H(32)+S(146)=HONO(107)+CH3O(62) 1.000000e+12 0.000 0.000

1117.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.9	+6.0	+6.4	+6.6

Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5260,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 6.38
G298 (kcal/mol) = -8.70

! Library reaction: NOx2018 ! Flux pairs: S(146), CH3O(62); O(30), NO3(111); O(30)+S(146)=NO3(111)+CH3O(62) 1.500000e+13 0.000 5.260

1118.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.2	+5.4	+5.5

Arrhenius(A=(4.9e+11,'cm^3/(mol*s)'), n=0, Ea=(2027,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.19
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = -7.82

! Library reaction: NOx2018 ! Flux pairs: S(146), CH3O(62); OH(33), HONO2(112); OH(33)+S(146)=HONO2(112)+CH3O(62) 4.900000e+11 0.000 2.027

1119.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.0	+6.6	+6.2	+5.9
log₁₀(k(10 bar)/[mole,m,s])	+7.0	+6.7	+6.4	+6.2

Troe(arrheniusHigh=Arrhenius(A=(5.1e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.88e+30,'cm^6/(mol^2*s)'), n=-4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={})

H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -43.86
G298 (kcal/mol) = -29.56

! Library reaction: NOx2018 ! Flux pairs: NO2(29), S(147); C2H5O(76), S(147); NO2(29)+C2H5O(76)(+M)=S(147)(+M) 5.100e+15 -1.000 0.000 LOW/ 5.880e+30 -4.000 0.000 / TROE/ 6.000e-01 1e-30 1e+30 1e+30 /

1120.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.9	+6.0	+6.1

MultiArrhenius(arrhenius=[Arrhenius(A=(2.2e+12,'cm^3/(mol*s)'), n=0, Ea=(2140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-250,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -6.31
S298 (cal/mol*K) = 6.35
G298 (kcal/mol) = -8.21

! Library reaction: NOx2018 OH(33)+S(147)=HONO2(112)+C2H5O(76) 2.200000e+12 0.000 2.140 DUPLICATE ! Library reaction: NOx2018 OH(33)+S(147)=HONO2(112)+C2H5O(76) 3.200000e+10 0.000 -0.250 DUPLICATE

1121.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.0	+7.1	+6.2	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+7.0	+7.3	+6.7	+6.0

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.3e+54,'cm^3/(mol*s)'), n=-12.72, Ea=(15608,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+52,'cm^3/(mol*s)'), n=-11.99, Ea=(16790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+47,'cm^3/(mol*s)'), n=-10.15, Ea=(15687,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -84.60
S298 (cal/mol*K) = -35.06
G298 (kcal/mol) = -74.15

! Library reaction: NOx2018 ! Flux pairs: NH2(37), CH5N(148); CH3(55), CH5N(148); NH2(37)+CH3(55)=CH5N(148) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.300e+54 -12.720 15.608 / PLOG/ 1.000000 5.100e+52 -11.990 16.790 / PLOG/ 10.000000 1.600e+47 -10.150 15.687 /

1122.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-38.1	-15.0	-7.3	-3.6
log₁₀(k(10 bar)/[mole,m,s])	-37.1	-14.0	-6.3	-2.6

ThirdBody(arrheniusLow=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(107260,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 26.21
S298 (cal/mol*K) = 27.54
G298 (kcal/mol) = 18.00

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), H2(17); CH5N(148), CH2NH(128); CH5N(148)+M=H2(17)+CH2NH(128)+M 2.400e+13 0.000 107.260

1123.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.1	+6.7	+7.1

Arrhenius(A=(5.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5464,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.37
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -12.72

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH4N(131); H(32), H2(17); H(32)+CH5N(148)=H2(17)+CH4N(131) 5.600000e+08 1.500 5.464

1124.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.1	+6.0	+6.6

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9706,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.55
S298 (cal/mol*K) = 4.73
G298 (kcal/mol) = -5.96

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH3NH(149); H(32), H2(17); H(32)+CH5N(148)=H2(17)+CH3NH(149) 4.800000e+08 1.500 9.706

1125.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.0	+6.6	+7.0

Arrhenius(A=(4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5196,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.97
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = -11.81

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH4N(131); O(30), OH(33); O(30)+CH5N(148)=OH(33)+CH4N(131) 4.000000e+08 1.500 5.196

1126.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.4	+6.8

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6348,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.15
S298 (cal/mol*K) = 6.39
G298 (kcal/mol) = -5.06

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH3NH(149); O(30), OH(33); O(30)+CH5N(148)=OH(33)+CH3NH(149) 3.300000e+08 1.500 6.348

1127.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.93
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -26.47

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH4N(131); OH(33), H2O(3); OH(33)+CH5N(148)=H2O(3)+CH4N(131) 1.000000e+13 0.000 0.000

1128.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.7	+6.9

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(447,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.11
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = -19.72

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH3NH(149); OH(33), H2O(3); OH(33)+CH5N(148)=H2O(3)+CH3NH(149) 2.400000e+06 2.000 0.447

1129.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+4.8	+5.3

Arrhenius(A=(1.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(9170,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.23
S298 (cal/mol*K) = -1.31
G298 (kcal/mol) = -11.84

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH4N(131); CH3(55), CH4(19); CH3(55)+CH5N(148)=CH4(19)+CH4N(131) 1.500000e+06 1.870 9.170

1130.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.9	+4.9	+5.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8842,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.41
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -5.09

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH3NH(149); CH3(55), CH4(19); CH3(55)+CH5N(148)=CH4(19)+CH3NH(149) 1.600000e+06 1.870 8.842

1131.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.8	+6.3

Arrhenius(A=(2.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(5494,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.63
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -14.68

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH4N(131); NH2(37), NH3(6); NH2(37)+CH5N(148)=NH3(6)+CH4N(131) 2.800000e+06 1.940 5.494

1132.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(7143,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.81
S298 (cal/mol*K) = 0.39
G298 (kcal/mol) = -7.92

! Library reaction: NOx2018 ! Flux pairs: CH5N(148), CH3NH(149); NH2(37), NH3(6); NH2(37)+CH5N(148)=NH3(6)+CH3NH(149) 1.800000e+06 1.940 7.143

1133.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.1	+4.4	+5.2	+5.5
log₁₀(k(10 bar)/[mole,m,s])	+1.6	+4.2	+5.1	+5.5

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=-0.13, Ea=(9905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=-0.43, Ea=(11107,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.4e+12,'cm^3/(mol*s)'), n=0, Ea=(12071,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 8.24
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = 10.30

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH4N(131); NH2(37), H(32); NH2(37)+CH3(55)=H(32)+CH4N(131) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.100e+13 -0.130 9.905 / PLOG/ 1.000000 1.400e+14 -0.430 11.107 / PLOG/ 10.000000 7.400e+12 0.000 12.071 /

1134.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.5	+3.1	+4.2	+4.8
log₁₀(k(10 bar)/[mole,m,s])	-0.8	+3.0	+4.2	+4.8

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=-0.15, Ea=(16144,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=-0.31, Ea=(16641,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=-0.42, Ea=(17863,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 15.06
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = 17.06

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH3NH(149); NH2(37), H(32); NH2(37)+CH3(55)=H(32)+CH3NH(149) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.200e+13 -0.150 16.144 / PLOG/ 1.000000 4.400e+13 -0.310 16.641 / PLOG/ 10.000000 1.400e+14 -0.420 17.863 /

1135.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.3	+0.8	+2.2	+2.9
log₁₀(k(10 bar)/[mole,m,s])	-3.6	+0.8	+2.2	+2.9

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=-0.1, Ea=(19095,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=-0.2, Ea=(19403,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+12,'cm^3/(mol*s)'), n=-0.4, Ea=(20506,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -58.39
S298 (cal/mol*K) = -7.51
G298 (kcal/mol) = -56.15

! Library reaction: NOx2018 ! Flux pairs: CH3(55), CH2NH(128); NH2(37), H2(17); NH2(37)+CH3(55)=H2(17)+CH2NH(128) 1.000e+00 0.000 0.000 PLOG/ 0.100000 2.100e+11 -0.100 19.095 / PLOG/ 1.000000 4.800e+11 -0.200 19.403 / PLOG/ 10.000000 2.900e+12 -0.400 20.506 /

1136.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-3.6	+4.5	+6.4	+7.0
log₁₀(k(10 bar)/[mole,m,s])	-3.7	+5.0	+7.1	+7.8

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.1e+45,'s^-1'), n=-10.24, Ea=(47817,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+48,'s^-1'), n=-10.82, Ea=(52040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+46,'s^-1'), n=-9.95, Ea=(53530,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 37.58
S298 (cal/mol*K) = 23.03
G298 (kcal/mol) = 30.72

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), H(32); CH4N(131), CH2NH(128); CH4N(131)=H(32)+CH2NH(128) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.100e+45 -10.240 47.817 / PLOG/ 1.000000 2.400e+48 -10.820 52.040 / PLOG/ 10.000000 3.200e+46 -9.950 53.530 /

1137.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.6	+7.7

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.62
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -66.45

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2NH(128); H(32), H2(17); H(32)+CH4N(131)=H2(17)+CH2NH(128) 4.800000e+08 1.500 -0.894

1138.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -77.15
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -77.63

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2O(43); O(30), NH2(37); O(30)+CH4N(131)=NH2(37)+CH2O(43) 7.000000e+13 0.000 0.000

1139.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -65.22
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -65.55

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2NH(128); O(30), OH(33); O(30)+CH4N(131)=OH(33)+CH2NH(128) 3.300000e+08 1.500 -0.894

1140.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.99
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = -4.61

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2OH(61); OH(33), NH2(37); OH(33)+CH4N(131)=NH2(37)+CH2OH(61) 4.000000e+13 0.000 0.000

1141.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.1

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.18
S298 (cal/mol*K) = -3.26
G298 (kcal/mol) = -80.21

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2NH(128); OH(33), H2O(3); OH(33)+CH4N(131)=H2O(3)+CH2NH(128) 2.400000e+06 2.000 -1.192

1142.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.3	+5.2	+5.1

Arrhenius(A=(1e+22,'cm^3/(mol*s)'), n=-3.09, Ea=(6756,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.67
S298 (cal/mol*K) = 1.27
G298 (kcal/mol) = -12.05

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2NH(128); O2(2), HO2(53); O2(2)+CH4N(131)=HO2(53)+CH2NH(128) 1.000000e+22 -3.090 6.756

1143.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.7	+6.9	+7.0

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2702,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 2.43
S298 (cal/mol*K) = 0.59
G298 (kcal/mol) = 2.25

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), C2H5(66); CH3(55), NH2(37); CH3(55)+CH4N(131)=NH2(37)+C2H5(66) 2.000000e+13 0.000 2.702

1144.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.0	+6.2	+6.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-626,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = -65.58

! Library reaction: NOx2018 ! Flux pairs: CH4N(131), CH2NH(128); CH3(55), CH4(19); CH3(55)+CH4N(131)=CH2NH(128)+CH4(19) 1.600000e+06 1.870 -0.626

1145.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.9	+5.4	+6.7	+7.1
log₁₀(k(10 bar)/[mole,m,s])	-1.1	+5.9	+7.6	+8.0

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.6e+36,'s^-1'), n=-7.92, Ea=(36342,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+42,'s^-1'), n=-9.24, Ea=(41340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+44,'s^-1'), n=-9.51, Ea=(45244,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 30.76
S298 (cal/mol*K) = 22.81
G298 (kcal/mol) = 23.97

! Library reaction: NOx2018 ! Flux pairs: CH3NH(149), H(32); CH3NH(149), CH2NH(128); CH3NH(149)=H(32)+CH2NH(128) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.600e+36 -7.920 36.342 / PLOG/ 1.000000 1.300e+42 -9.240 41.340 / PLOG/ 10.000000 2.300e+44 -9.510 45.244 /

1146.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.6	+7.8	+7.9

Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.44
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -73.21

! Library reaction: NOx2018 ! Flux pairs: CH3NH(149), CH2NH(128); H(32), H2(17); H(32)+CH3NH(149)=H2(17)+CH2NH(128) 7.200000e+08 1.500 -0.894

1147.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.6	+7.7

Arrhenius(A=(5e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -72.04
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -72.30

! Library reaction: NOx2018 ! Flux pairs: CH3NH(149), CH2NH(128); O(30), OH(33); O(30)+CH3NH(149)=OH(33)+CH2NH(128) 5.000000e+08 1.500 -0.894

1148.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.8	+7.1	+7.3

Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -88.00
S298 (cal/mol*K) = -3.48
G298 (kcal/mol) = -86.96

! Library reaction: NOx2018 ! Flux pairs: CH3NH(149), CH2NH(128); OH(33), H2O(3); OH(33)+CH3NH(149)=H2O(3)+CH2NH(128) 3.600000e+06 2.000 -1.192

1149.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-1113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.30
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -72.33

! Library reaction: NOx2018 ! Flux pairs: CH3NH(149), CH2NH(128); CH3(55), CH4(19); CH3(55)+CH3NH(149)=CH2NH(128)+CH4(19) 2.400000e+06 1.870 -1.113

1150.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.3	+6.1	+6.5

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(7322,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.86
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -16.79

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), H2CN(129); H(32), H2(17); H(32)+CH2NH(128)=H2(17)+H2CN(129) 2.400000e+08 1.500 7.322

1151.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.3	+6.8

Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6130,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.47
S298 (cal/mol*K) = 4.30
G298 (kcal/mol) = -4.76

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), HCNH(150); H(32), H2(17); H(32)+CH2NH(128)=H2(17)+HCNH(150) 3.000000e+08 1.500 6.130

1152.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.7	+6.3	+6.7

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.46
S298 (cal/mol*K) = 4.76
G298 (kcal/mol) = -15.88

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), H2CN(129); O(30), OH(33); O(30)+CH2NH(128)=OH(33)+H2CN(129) 1.700000e+08 1.500 4.630

1153.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.7	+6.3	+6.7

Arrhenius(A=(2.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5404,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.07
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -3.85

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), HCNH(150); O(30), OH(33); O(30)+CH2NH(128)=OH(33)+HCNH(150) 2.200000e+08 1.500 5.404

1154.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.5	+6.8	+7.1

Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=2.08, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.34
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -22.16

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), CH2O(43); O(30), NH(38); O(30)+CH2NH(128)=NH(38)+CH2O(43) 1.700000e+06 2.080 0.000

1155.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.1	+6.4	+6.7

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-89,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.42
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -30.54

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), H2CN(129); OH(33), H2O(3); OH(33)+CH2NH(128)=H2O(3)+H2CN(129) 1.200000e+06 2.000 -0.089

1156.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.7	+6.9

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(457,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.03
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -18.51

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), HCNH(150); OH(33), H2O(3); OH(33)+CH2NH(128)=H2O(3)+HCNH(150) 2.400000e+06 2.000 0.457

1157.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.0	+4.8	+5.3

Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(7123,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.72
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -15.91

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), H2CN(129); CH3(55), CH4(19); CH3(55)+CH2NH(128)=H2CN(129)+CH4(19) 8.200000e+05 1.870 7.123

1158.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.2	+4.3	+4.8

Arrhenius(A=(530000,'cm^3/(mol*s)'), n=1.87, Ea=(9687,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.33
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -3.88

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), HCNH(150); CH3(55), CH4(19); CH3(55)+CH2NH(128)=HCNH(150)+CH4(19) 5.300000e+05 1.870 9.687

1159.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.8	+5.5	+5.9

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(4441,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.12
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -18.75

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), H2CN(129); NH2(37), NH3(6); NH2(37)+CH2NH(128)=NH3(6)+H2CN(129) 9.200000e+05 1.940 4.441

1160.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.5	+6.0

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(6090,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = -6.71

! Library reaction: NOx2018 ! Flux pairs: CH2NH(128), HCNH(150); NH2(37), NH3(6); NH2(37)+CH2NH(128)=NH3(6)+HCNH(150) 1.800000e+06 1.940 6.090

1161.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+0.3	+5.4	+6.6	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+0.6	+6.0	+7.5	+8.0

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.3e+29,'s^-1'), n=-6.03, Ea=(29894,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+31,'s^-1'), n=-6.46, Ea=(32110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.5e+29,'s^-1'), n=-5.46, Ea=(32547,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 25.35
S298 (cal/mol*K) = 21.97
G298 (kcal/mol) = 18.81

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), H(32); H2CN(129), HCN(39); H2CN(129)=H(32)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.300e+29 -6.030 29.894 / PLOG/ 1.000000 6.000e+31 -6.460 32.110 / PLOG/ 10.000000 3.500e+29 -5.460 32.547 /

1162.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.3	+7.4

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -78.85
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -78.37

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), HCN(39); H(32), H2(17); H(32)+H2CN(129)=H2(17)+HCN(39) 2.400000e+08 1.500 -0.894

1163.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -77.45
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = -77.46

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), HCN(39); O(30), OH(33); O(30)+H2CN(129)=OH(33)+HCN(39) 1.700000e+08 1.500 -0.894

1164.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+6.6	+6.7	+6.8
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.5	+6.7	+6.8

MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.1e+17,'cm^3/(mol*s)'), n=-1.68, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+19,'cm^3/(mol*s)'), n=-2.18, Ea=(2166,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.5e+21,'cm^3/(mol*s)'), n=-2.91, Ea=(5633,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))])])

H298 (kcal/mol) = -93.41
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -92.12

! Library reaction: NOx2018 OH(33)+H2CN(129)=H2O(3)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.100000 2.100e+17 -1.680 0.318 / PLOG/ 1.000000 1.500e+19 -2.180 2.166 / PLOG/ 10.000000 9.500e+21 -2.910 5.633 / DUPLICATE ! Library reaction: NOx2018 OH(33)+H2CN(129)=H2O(3)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.200e+06 2.000 -1.192 / PLOG/ 1.000000 1.200e+06 2.000 -1.192 / PLOG/ 10.000000 1.200e+06 2.000 -1.192 / DUPLICATE

1165.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.9	+5.2	+5.6	+5.8

Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5961,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.92
S298 (cal/mol*K) = -1.31
G298 (kcal/mol) = -61.53

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), CH2O(43); O2(2), NO(5); O2(2)+H2CN(129)=NO(5)+CH2O(43) 3.000000e+12 0.000 5.961

1166.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.3	+6.5

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-1152,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -82.11
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -80.32

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), HCN(39); NH2(37), NH3(6); NH2(37)+H2CN(129)=NH3(6)+HCN(39) 9.200000e+05 1.940 -1.152

1167.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -68.04
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -67.38

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), HCN(39); NH(38), NH2(37); NH(38)+H2CN(129)=NH2(37)+HCN(39) 1.700000e+08 1.500 -0.894

1168.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -76.83
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = -77.50

! Library reaction: NOx2018 ! Flux pairs: H2CN(129), CH2(56); N(36), N2(4); N(36)+H2CN(129)=N2(4)+CH2(56) 2.000000e+13 0.000 0.000

1169.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.8	+6.4	+7.2	+7.3
log₁₀(k(10 bar)/[mole,m,s])	+3.1	+7.1	+8.0	+8.3

PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(7.7e+25,'s^-1'), n=-5.2, Ea=(21986,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.1e+28,'s^-1'), n=-5.69, Ea=(24271,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+26,'s^-1'), n=-4.77, Ea=(24818,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 20.77
G298 (kcal/mol) = 6.77

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), H(32); HCNH(150), HCN(39); HCNH(150)=H(32)+HCN(39) 1.000e+00 0.000 0.000 PLOG/ 0.100000 7.700e+25 -5.200 21.986 / PLOG/ 1.000000 6.100e+28 -5.690 24.271 / PLOG/ 10.000000 6.200e+26 -4.770 24.818 /

1170.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.39
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -12.03

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), H2CN(129); H(32), H(32); H(32)+HCNH(150)=H(32)+H2CN(129) 2.000000e+13 0.000 0.000

1171.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.3	+7.4

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -91.24
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -90.40

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), HCN(39); H(32), H2(17); H(32)+HCNH(150)=H2(17)+HCN(39) 2.400000e+08 1.500 -0.894

1172.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -105.24
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -102.62

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), HNCO(120); O(30), H(32); O(30)+HCNH(150)=H(32)+HNCO(120) 7.000000e+13 0.000 0.000

1173.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -89.84
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -89.49

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), HCN(39); O(30), OH(33); O(30)+HCNH(150)=OH(33)+HCN(39) 1.700000e+08 1.500 -0.894

1174.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -105.80
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = -104.15

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), HCN(39); OH(33), H2O(3); OH(33)+HCNH(150)=H2O(3)+HCN(39) 1.200000e+06 2.000 -1.192

1175.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.8	+6.0	+6.2

Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(-1113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -92.10
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = -89.52

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), HCN(39); CH3(55), CH4(19); HCNH(150)+CH3(55)=HCN(39)+CH4(19) 8.200000e+05 1.870 -1.113

1176.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-18.7	-1.8	+2.7	+4.3

Arrhenius(A=(6.2e+67,'s^-1'), n=-15.944, Ea=(99348,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 12.79
S298 (cal/mol*K) = 33.08
G298 (kcal/mol) = 2.93

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), NH3(6); C2H7N(151), C2H4(59); C2H7N(151)=NH3(6)+C2H4(59) 6.200000e+67 -15.944 99.348

1177.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.0	+7.7	+7.0	+6.4
log₁₀(k(10 bar)/[mole,m,s])	+8.0	+8.0	+7.8	+7.4

Lindemann(arrheniusHigh=Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0.42, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-3.85, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -84.73
S298 (cal/mol*K) = -40.47
G298 (kcal/mol) = -72.67

! Library reaction: NOx2018 ! Flux pairs: NH2(37), C2H7N(151); C2H5(66), C2H7N(151); NH2(37)+C2H5(66)(+M)=C2H7N(151)(+M) 7.200e+12 0.420 0.000 LOW/ 2.200e+30 -3.850 0.000 /

1178.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0.22, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -29.21
G298 (kcal/mol) = -82.60

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H7N(151); C2H6N(152), C2H7N(151); H(32)+C2H6N(152)=C2H7N(151) 1.700000e+13 0.220 0.000

1179.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.3

Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0.16, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -101.19
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -91.78

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H7N(151); C2H6N(153), C2H7N(151); H(32)+C2H6N(153)=C2H7N(151) 5.400000e+13 0.160 0.000

1180.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+5.4	+6.1	+6.5

Arrhenius(A=(1.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = 8.00
G298 (kcal/mol) = -5.40

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(153); H(32), H2(17); H(32)+C2H7N(151)=H2(17)+C2H6N(153) 1.200000e+07 1.800 5.100

1181.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+5.7	+6.2	+6.6

Arrhenius(A=(2.6e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2830,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = 5.60
G298 (kcal/mol) = -14.57

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(152); H(32), H2(17); H(32)+C2H7N(151)=H2(17)+C2H6N(152) 2.600000e+07 1.650 2.830

1182.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.1	+6.0	+6.6

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9700,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.29
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = -7.43

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(154); H(32), H2(17); H(32)+C2H7N(151)=H2(17)+C2H6N(154) 4.800000e+08 1.500 9.700

1183.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+5.9	+6.6	+7.0

Arrhenius(A=(9.4e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5460,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = 9.65
G298 (kcal/mol) = -4.49

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(153); O(30), OH(33); O(30)+C2H7N(151)=OH(33)+C2H6N(153) 9.400000e+07 1.700 5.460

1184.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.6	+6.7

Arrhenius(A=(6.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1275,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.50
S298 (cal/mol*K) = 7.26
G298 (kcal/mol) = -13.67

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(152); O(30), OH(33); O(30)+C2H7N(151)=OH(33)+C2H6N(152) 6.800000e+12 0.000 1.275

1185.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.4	+6.8

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6348,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.89
S298 (cal/mol*K) = 8.83
G298 (kcal/mol) = -6.52

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(154); O(30), OH(33); O(30)+C2H7N(151)=OH(33)+C2H6N(154) 3.300000e+08 1.500 6.348

1186.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.9	+6.0	+6.1

Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = 5.31
G298 (kcal/mol) = -19.15

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(153); OH(33), H2O(3); OH(33)+C2H7N(151)=H2O(3)+C2H6N(153) 1.600000e+12 0.000 1.300

1187.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.46
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -28.33

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(152); OH(33), H2O(3); OH(33)+C2H7N(151)=H2O(3)+C2H6N(152) 1.400000e+13 0.000 0.000

1188.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.7	+6.9

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(447,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.84
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -21.18

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(154); OH(33), H2O(3); OH(33)+C2H7N(151)=H2O(3)+C2H6N(154) 2.400000e+06 2.000 0.447

1189.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.9	+2.3	+3.9	+4.8

Arrhenius(A=(12000,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 13.66
S298 (cal/mol*K) = 5.44
G298 (kcal/mol) = 12.04

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(153); HO2(53), H2O2(54); HO2(53)+C2H7N(151)=H2O2(54)+C2H6N(153) 1.200000e+04 2.550 15.750

1190.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+3.2	+4.4	+5.2

Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.77
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = 2.86

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(152); HO2(53), H2O2(54); HO2(53)+C2H7N(151)=H2O2(54)+C2H6N(152) 8.200000e+03 2.550 10.750

1191.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.8	+5.0	+5.8

Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.18, Ea=(9620,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.87
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -4.52

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(153); CH3(55), CH4(19); CH3(55)+C2H7N(151)=CH4(19)+C2H6N(153) 2.200000e+02 3.180 9.620

1192.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.2	+5.9

Arrhenius(A=(730,'cm^3/(mol*s)'), n=2.99, Ea=(7950,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.76
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -13.70

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(152); CH3(55), CH4(19); CH3(55)+C2H7N(151)=CH4(19)+C2H6N(152) 7.300000e+02 2.990 7.950

1193.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.9	+4.9	+5.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8842,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -6.55

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(154); CH3(55), CH4(19); CH3(55)+C2H7N(151)=CH4(19)+C2H6N(154) 1.600000e+06 1.870 8.842

1194.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+3.8	+5.0	+5.8

Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.18, Ea=(9620,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = -7.35

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(153); NH2(37), NH3(6); NH2(37)+C2H7N(151)=NH3(6)+C2H6N(153) 2.200000e+02 3.180 9.620

1195.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.1	+5.2	+5.9

Arrhenius(A=(730,'cm^3/(mol*s)'), n=2.99, Ea=(7950,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.16
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -16.53

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(152); NH2(37), NH3(6); NH2(37)+C2H7N(151)=NH3(6)+C2H6N(152) 7.300000e+02 2.990 7.950

1196.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(7140,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -8.54
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -9.38

! Library reaction: NOx2018 ! Flux pairs: C2H7N(151), C2H6N(154); NH2(37), NH3(6); NH2(37)+C2H7N(151)=NH3(6)+C2H6N(154) 1.800000e+06 1.940 7.140

1197.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.2	+4.5	+4.6

Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(3955,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.05
S298 (cal/mol*K) = -29.42
G298 (kcal/mol) = -10.28

! Library reaction: NOx2018 ! Flux pairs: NH2(37), C2H6N(153); C2H4(59), C2H6N(153); NH2(37)+C2H4(59)=C2H6N(153) 1.200000e+11 0.000 3.955

1198.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -76.27
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -75.19

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), C2H5N(155); H(32), H2(17); H(32)+C2H6N(153)=H2(17)+C2H5N(155) 1.800000e+12 0.000 0.000

1199.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -87.80
S298 (cal/mol*K) = 2.96
G298 (kcal/mol) = -88.68

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), CH2O(43); O(30), CH4N(131); O(30)+C2H6N(153)=CH2O(43)+CH4N(131) 9.600000e+13 0.000 0.000

1200.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -90.82
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -88.95

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), C2H5N(155); OH(33), H2O(3); OH(33)+C2H6N(153)=H2O(3)+C2H5N(155) 2.400000e+13 0.000 0.000

1201.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.22
S298 (cal/mol*K) = 30.73
G298 (kcal/mol) = -31.38

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), CH2O(43); HO2(53), OH(33); HO2(53), CH4N(131); HO2(53)+C2H6N(153)=>OH(33)+CH2O(43)+CH4N(131) 2.400000e+13 0.000 0.000

1202.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+4.9	+4.9	+4.8

Arrhenius(A=(3.7e+16,'cm^3/(mol*s)'), n=-1.63, Ea=(3418,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -21.31
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = -20.79

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), C2H5N(155); O2(2), HO2(53); O2(2)+C2H6N(153)=HO2(53)+C2H5N(155) 3.700000e+16 -1.630 3.418

1203.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -82.68

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), C2H7N(151); HCO(45), CO(23); HCO(45)+C2H6N(153)=CO(23)+C2H7N(151) 6.000000e+13 0.000 0.000

1204.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.1	+6.1	+6.0

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -77.13
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = -74.32

! Library reaction: NOx2018 ! Flux pairs: C2H6N(153), C2H5N(155); CH3(55), CH4(19); CH3(55)+C2H6N(153)=CH4(19)+C2H5N(155) 1.200000e+13 -0.320 0.000

1205.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.4	+6.5	+6.1	+5.4
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+6.9	+6.8	+6.4

H298 (kcal/mol) = -37.83
S298 (cal/mol*K) = -22.39
G298 (kcal/mol) = -31.16

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H6N(152); C2H5N(155), C2H6N(152); H(32)+C2H5N(155)(+M)=C2H6N(152)(+M) 1.400e+09 1.463 1.355 LOW/ 2.000e+39 -6.642 5.769 / TROE/ -5.690e-01 299 9.15e+03 152 /

1206.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+3.9	+5.6	+6.0

Arrhenius(A=(1.1e+45,'s^-1'), n=-10.24, Ea=(47817,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 34.26
S298 (cal/mol*K) = 23.28
G298 (kcal/mol) = 27.32

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), H(32); C2H6N(152), C2H5N(156); C2H6N(152)=H(32)+C2H5N(156) 1.100000e+45 -10.240 47.817

1207.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.7	+8.0	+8.2

Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=1.7, Ea=(588,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.38
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -66.02

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H5N(155); H(32), H2(17); H(32)+C2H6N(152)=H2(17)+C2H5N(155) 4.900000e+08 1.700 0.588

1208.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.6	+7.7	+7.7

Arrhenius(A=(8.4e+16,'cm^3/(mol*s)'), n=-0.891, Ea=(2903,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = 10.67
G298 (kcal/mol) = -12.18

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), CH4N(131); H(32), CH3(55); H(32)+C2H6N(152)=CH3(55)+CH4N(131) 8.400000e+16 -0.891 2.903

1209.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.0	+5.7	+5.4

Arrhenius(A=(4.7e+21,'cm^3/(mol*s)'), n=-3.02, Ea=(2845,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -78.52
S298 (cal/mol*K) = 3.87
G298 (kcal/mol) = -79.67

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H4(59); H(32), NH3(6); H(32)+C2H6N(152)=NH3(6)+C2H4(59) 4.700000e+21 -3.020 2.845

1210.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.57
S298 (cal/mol*K) = 11.26
G298 (kcal/mol) = -9.92

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H5(66); H(32), NH2(37); H(32)+C2H6N(152)=NH2(37)+C2H5(66) 2.000000e+13 0.000 0.000

1211.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -97.37
S298 (cal/mol*K) = 3.27
G298 (kcal/mol) = -98.34

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), CH3NO(157); O(30), CH3(55); O(30)+C2H6N(152)=CH3(55)+CH3NO(157) 4.000000e+13 0.000 0.000

1212.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.98
S298 (cal/mol*K) = 0.44
G298 (kcal/mol) = -65.11

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H5N(155); O(30), OH(33); O(30)+C2H6N(152)=OH(33)+C2H5N(155) 2.500000e+13 0.000 0.000

1213.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -80.93
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -79.77

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H5N(155); OH(33), H2O(3); OH(33)+C2H6N(152)=H2O(3)+C2H5N(155) 2.400000e+13 0.000 0.000

1214.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.79
S298 (cal/mol*K) = 31.04
G298 (kcal/mol) = -41.04

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), CH3NO(157); HO2(53), OH(33); HO2(53), CH3(55); HO2(53)+C2H6N(152)=>OH(33)+CH3(55)+CH3NO(157) 2.400000e+13 0.000 0.000

1215.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.2	+4.9	+4.6

Arrhenius(A=(6.7e+20,'cm^3/(mol*s)'), n=-3.02, Ea=(2504,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.42
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -11.61

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H5N(155); O2(2), HO2(53); O2(2)+C2H6N(152)=HO2(53)+C2H5N(155) 6.700000e+20 -3.020 2.504

1216.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.1	+8.1	+8.1	+8.1

Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -75.53
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -73.50

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H7N(151); HCO(45), CO(23); HCO(45)+C2H6N(152)=CO(23)+C2H7N(151) 1.200000e+14 0.000 0.000

1217.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.4	+7.4	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(-769,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -67.24
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -65.14

! Library reaction: NOx2018 ! Flux pairs: C2H6N(152), C2H5N(155); CH3(55), CH4(19); CH3(55)+C2H6N(152)=CH4(19)+C2H5N(155) 1.800000e+13 0.000 -0.769

1218.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.0	+5.1	+6.9	+7.7

Arrhenius(A=(1.9e+10,'s^-1'), n=0, Ea=(23500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 20.97
S298 (cal/mol*K) = 32.13
G298 (kcal/mol) = 11.40

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), CH3(55); C2H6N(154), CH2NH(128); C2H6N(154)=CH3(55)+CH2NH(128) 1.900000e+10 0.000 23.500

1219.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+4.5	+5.8	+6.1

Arrhenius(A=(1.6e+36,'s^-1'), n=-7.92, Ea=(36342,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 26.64
S298 (cal/mol*K) = 21.70
G298 (kcal/mol) = 20.18

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), H(32); C2H6N(154), C2H5N(156); C2H6N(154)=H(32)+C2H5N(156) 1.600000e+36 -7.920 36.342

1220.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+8.2	+8.3	+8.4

Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0.701, Ea=(346,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = 9.10
G298 (kcal/mol) = -19.32

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), CH4N(131); H(32), CH3(55); H(32)+C2H6N(154)=CH3(55)+CH4N(131) 1.400000e+12 0.701 0.346

1221.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.6	+7.8	+7.9

Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -77.56
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -76.99

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), C2H5N(156); H(32), H2(17); H(32)+C2H6N(154)=H2(17)+C2H5N(156) 7.200000e+08 1.500 -0.894

1222.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.6	+7.7

Arrhenius(A=(5e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -76.16
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -76.09

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), C2H5N(156); O(30), OH(33); O(30)+C2H6N(154)=OH(33)+C2H5N(156) 5.000000e+08 1.500 -0.894

1223.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.8	+7.1	+7.3

Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -92.12
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -90.75

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), C2H5N(156); OH(33), H2O(3); OH(33)+C2H6N(154)=H2O(3)+C2H5N(156) 3.600000e+06 2.000 -1.192

1224.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.2	+6.5	+6.7

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-1113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -78.42
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -76.12

! Library reaction: NOx2018 ! Flux pairs: C2H6N(154), C2H5N(156); CH3(55), CH4(19); CH3(55)+C2H6N(154)=CH4(19)+C2H5N(156) 2.400000e+06 1.870 -1.113

1225.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.1	+8.0	+8.0	+7.9
log₁₀(k(10 bar)/[mole,m,s])	+8.1	+8.2	+8.2	+8.1

H298 (kcal/mol) = -111.98
S298 (cal/mol*K) = -28.63
G298 (kcal/mol) = -103.44

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H5N(155); C2H4N(158), C2H5N(155); H(32)+C2H4N(158)(+M)=C2H5N(155)(+M) 3.900e+13 0.200 0.000 LOW/ 2.100e+24 -1.300 0.000 / TROE/ 5.000e-01 1e-30 1e+30 1e+30 /

1226.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.1	+8.0	+8.0	+7.9
log₁₀(k(10 bar)/[mole,m,s])	+8.1	+8.2	+8.2	+8.1

H298 (kcal/mol) = -106.10
S298 (cal/mol*K) = -29.39
G298 (kcal/mol) = -97.35

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H5N(155); C2H4N(159), C2H5N(155); H(32)+C2H4N(159)(+M)=C2H5N(155)(+M) 3.900e+13 0.200 0.000 LOW/ 2.100e+24 -1.300 0.000 / TROE/ 5.000e-01 1e-30 1e+30 1e+30 /

1227.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.8	+6.3	+7.1

Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.63, Ea=(11266,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.77
S298 (cal/mol*K) = 5.03
G298 (kcal/mol) = 6.27

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(158); H(32), H2(17); H(32)+C2H5N(155)=H2(17)+C2H4N(158) 2.400000e+02 3.630 11.266

1228.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+4.8	+6.3	+7.1

Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.63, Ea=(11266,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.90
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = 0.17

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(159); H(32), H2(17); H(32)+C2H5N(155)=H2(17)+C2H4N(159) 2.400000e+02 3.630 11.266

1229.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.1	+6.0	+6.6

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9700,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.06
S298 (cal/mol*K) = 4.30
G298 (kcal/mol) = -17.34

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(160); H(32), H2(17); H(32)+C2H5N(155)=H2(17)+C2H4N(160) 4.800000e+08 1.500 9.700

1230.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.6	+6.9	+7.1

MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+12,'cm^3/(mol*s)'), n=0, Ea=(1494,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6855,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -41.70
S298 (cal/mol*K) = 8.18
G298 (kcal/mol) = -44.14

! Library reaction: NOx2018 O(30)+C2H5N(155)=H2NCO(161)+CH3(55) 3.900000e+12 0.000 1.494 DUPLICATE ! Library reaction: NOx2018 O(30)+C2H5N(155)=H2NCO(161)+CH3(55) 6.200000e+13 0.000 6.855 DUPLICATE

1231.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.4	+6.8

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6348,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.66
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -16.44

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(160); O(30), OH(33); O(30)+C2H5N(155)=OH(33)+C2H4N(160) 3.300000e+08 1.500 6.348

1232.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.9	+6.6	+7.1

Arrhenius(A=(0.13,'cm^3/(mol*s)'), n=4.2, Ea=(-860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -7.48

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(158); OH(33), H2O(3); OH(33)+C2H5N(155)=H2O(3)+C2H4N(158) 1.300000e-01 4.200 -0.860

1233.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+5.9	+6.6	+7.1

Arrhenius(A=(0.13,'cm^3/(mol*s)'), n=4.2, Ea=(-860,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.66
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -13.58

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(159); OH(33), H2O(3); OH(33)+C2H5N(155)=H2O(3)+C2H4N(159) 1.300000e-01 4.200 -0.860

1234.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.7	+6.9

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(447,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.62
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -31.10

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(160); OH(33), H2O(3); OH(33)+C2H5N(155)=H2O(3)+C2H4N(160) 2.400000e+06 2.000 0.447

1235.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.8	+4.3	+5.1

Arrhenius(A=(6e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.91
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 7.15

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(158); CH3(55), CH4(19); CH3(55)+C2H5N(155)=CH4(19)+C2H4N(158) 6.000000e+07 1.560 16.630

1236.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.8	+4.3	+5.1

Arrhenius(A=(6e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.04
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 1.05

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(159); CH3(55), CH4(19); CH3(55)+C2H5N(155)=CH4(19)+C2H4N(159) 6.000000e+07 1.560 16.630

1237.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.9	+4.9	+5.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8842,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.92
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -16.47

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(160); CH3(55), CH4(19); CH3(55)+C2H5N(155)=CH4(19)+C2H4N(160) 1.600000e+06 1.870 8.842

1238.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.2	+5.6

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(10274,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 4.52
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = 4.31

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(158); NH2(37), NH3(6); NH2(37)+C2H5N(155)=NH3(6)+C2H4N(158) 5.300000e+12 0.000 10.274

1239.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.5	+5.2	+5.6

Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(10274,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -1.78

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(159); NH2(37), NH3(6); NH2(37)+C2H5N(155)=NH3(6)+C2H4N(159) 5.300000e+12 0.000 10.274

1240.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(7143,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -19.31
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = -19.30

! Library reaction: NOx2018 ! Flux pairs: C2H5N(155), C2H4N(160); NH2(37), NH3(6); NH2(37)+C2H5N(155)=NH3(6)+C2H4N(160) 1.800000e+06 1.940 7.143

1241.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.8	-3.7	+0.9	+3.0

Arrhenius(A=(5e+18,'s^-1'), n=-2.4965, Ea=(67995,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.57
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 3.83

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H5N(155); C2H5N(156)=C2H5N(155) 5.000000e+18 -2.497 67.995

1242.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.4	+8.4

Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0.18, Ea=(-125,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -91.72
S298 (cal/mol*K) = -27.03
G298 (kcal/mol) = -83.66

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H5N(156); C2H4N(160), C2H5N(156); H(32)+C2H4N(160)=C2H5N(156) 5.800000e+13 0.180 -0.125

1243.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -95.06
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -83.63

! Library reaction: NOx2018 ! Flux pairs: HCNH(150), C2H5N(156); CH3(55), C2H5N(156); HCNH(150)+CH3(55)=C2H5N(156) 1.800000e+13 0.000 0.000

1244.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.57
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 3.83

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H5N(155); H(32), H(32); H(32)+C2H5N(156)=H(32)+C2H5N(155) 3.000000e+13 0.000 0.000

1245.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+6.0	+6.1	+6.2

Arrhenius(A=(4.7e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(3000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -10.84

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(162); H(32), H2(17); H(32)+C2H5N(156)=H2(17)+C2H4N(162) 4.700000e+13 -0.350 3.000

1246.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+6.3	+6.8	+7.0

Arrhenius(A=(1.9e+12,'cm^3/(mol*s)'), n=0.4, Ea=(5359,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = 3.42
G298 (kcal/mol) = -13.51

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(160); H(32), H2(17); H(32)+C2H5N(156)=H2(17)+C2H4N(160) 1.900000e+12 0.400 5.359

1247.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.3	+6.1	+6.5

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(7322,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.11
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = -16.63

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(163); H(32), H2(17); H(32)+C2H5N(156)=H2(17)+C2H4N(163) 2.400000e+08 1.500 7.322

1248.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.8	+5.7

Arrhenius(A=(1.8e+18,'cm^3/(mol*s)'), n=-1.9, Ea=(2975,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.92
S298 (cal/mol*K) = 6.78
G298 (kcal/mol) = -9.94

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(162); O(30), OH(33); O(30)+C2H5N(156)=OH(33)+C2H4N(162) 1.800000e+18 -1.900 2.975

1249.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.2	+6.4	+6.5

Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=-0.2, Ea=(3556,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.09
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = -12.60

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(160); O(30), OH(33); O(30)+C2H5N(156)=OH(33)+C2H4N(160) 3.700000e+13 -0.200 3.556

1250.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.7	+6.3	+6.7

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.71
S298 (cal/mol*K) = 6.74
G298 (kcal/mol) = -15.72

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(163); O(30), OH(33); O(30)+C2H5N(156)=OH(33)+C2H4N(163) 1.700000e+08 1.500 4.630

1251.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.5	+6.5	+6.5

Arrhenius(A=(2.4e+11,'cm^3/(mol*s)'), n=0.3, Ea=(-1000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -23.87
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -24.60

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(162); OH(33), H2O(3); OH(33)+C2H5N(156)=H2O(3)+C2H4N(162) 2.400000e+11 0.300 -1.000

1252.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.5	+5.5	+5.4

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=-0.6, Ea=(800,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.05
S298 (cal/mol*K) = 0.73
G298 (kcal/mol) = -27.27

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(160); OH(33), H2O(3); OH(33)+C2H5N(156)=H2O(3)+C2H4N(160) 3.000000e+13 -0.600 0.800

1253.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.1	+6.4	+6.7

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-89,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -29.67
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -30.38

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(163); OH(33), H2O(3); OH(33)+C2H5N(156)=H2O(3)+C2H4N(163) 1.200000e+06 2.000 -0.089

1254.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.5	+5.7	+6.5

Arrhenius(A=(3.9e-07,'cm^3/(mol*s)'), n=5.8, Ea=(2200,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.18
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -9.97

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(162); CH3(55), CH4(19); CH3(55)+C2H5N(156)=CH4(19)+C2H4N(162) 3.900000e-07 5.800 2.200

1255.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.6	+4.6	+5.2

Arrhenius(A=(25,'cm^3/(mol*s)'), n=3.15, Ea=(5727,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = -2.40
G298 (kcal/mol) = -12.64

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(160); CH3(55), CH4(19); CH3(55)+C2H5N(156)=CH4(19)+C2H4N(160) 2.500000e+01 3.150 5.727

1256.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.0	+4.8	+5.3

Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(7123,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.97
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -15.75

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(163); CH3(55), CH4(19); CH3(55)+C2H5N(156)=CH4(19)+C2H4N(163) 8.200000e+05 1.870 7.123

1257.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.8	+5.5	+5.9

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(4441,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.36
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -18.58

! Library reaction: NOx2018 ! Flux pairs: C2H5N(156), C2H4N(163); NH2(37), NH3(6); NH2(37)+C2H5N(156)=NH3(6)+C2H4N(163) 9.200000e+05 1.940 4.441

1258.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.9	+0.2	+2.2	+3.5

Arrhenius(A=(7.8e-18,'cm^3/(mol*s)'), n=8.31, Ea=(7430,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.60
S298 (cal/mol*K) = -31.11
G298 (kcal/mol) = -16.33

! Library reaction: NOx2018 ! Flux pairs: NH2(37), C2H4N(158); C2H2(68), C2H4N(158); NH2(37)+C2H2(68)=C2H4N(158) 7.800000e-18 8.310 7.430

1259.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+6.0	+5.3	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.9	+6.3	+5.8

Troe(arrheniusHigh=Arrhenius(A=(1.7e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.3e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.7878, T3=(-10212,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 2, Molecule(smiles="[H][H]"): 2, Molecule(smiles="O=C=O"): 3, Molecule(smiles="O"): 5})

H298 (kcal/mol) = -38.18
S298 (cal/mol*K) = -24.79
G298 (kcal/mol) = -30.79

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H4N(158); C2H3N(164), C2H4N(158); H(32)+C2H3N(164)(+M)=C2H4N(158)(+M) 1.700e+10 1.266 2.709 CO(23)/2.00/ H2(17)/2.00/ CO2(21)/3.00/ LOW/ 6.300e+31 -4.664 3.780 / TROE/ 7.878e-01 -1.02e+04 1e+30 /

1260.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.03
S298 (cal/mol*K) = 1.18
G298 (kcal/mol) = -66.38

! Library reaction: NOx2018 ! Flux pairs: C2H4N(158), C2H3N(164); H(32), H2(17); H(32)+C2H4N(158)=H2(17)+C2H3N(164) 4.500000e+13 0.000 0.000

1261.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -80.59
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -80.14

! Library reaction: NOx2018 ! Flux pairs: C2H4N(158), C2H3N(164); OH(33), H2O(3); OH(33)+C2H4N(158)=H2O(3)+C2H3N(164) 2.000000e+13 0.000 0.000

1262.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.62
S298 (cal/mol*K) = -0.61
G298 (kcal/mol) = -79.44

! Library reaction: NOx2018 ! Flux pairs: C2H4N(158), OCHCHO(87); O2(2), NH2(37); O2(2)+C2H4N(158)=NH2(37)+OCHCHO(87) 4.000000e+12 0.000 0.000

1263.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.89
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = -65.51

! Library reaction: NOx2018 ! Flux pairs: C2H4N(158), C2H3N(164); CH3(55), CH4(19); CH3(55)+C2H4N(158)=CH4(19)+C2H3N(164) 2.000000e+13 0.000 0.000

1264.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.3	+6.0	+5.3	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.9	+6.3	+5.8

Troe(arrheniusHigh=Arrhenius(A=(1.7e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.3e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.7878, T3=(-10212,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 2, Molecule(smiles="[H][H]"): 2, Molecule(smiles="O=C=O"): 3, Molecule(smiles="O"): 5})

H298 (kcal/mol) = -44.05
S298 (cal/mol*K) = -24.03
G298 (kcal/mol) = -36.88

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H4N(159); C2H3N(164), C2H4N(159); H(32)+C2H3N(164)(+M)=C2H4N(159)(+M) 1.700e+10 1.266 2.709 CO(23)/2.00/ CO2(21)/3.00/ H2(17)/2.00/ LOW/ 6.300e+31 -4.664 3.780 / TROE/ 7.878e-01 -1.02e+04 1e+30 /

1265.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.16
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -60.29

! Library reaction: NOx2018 ! Flux pairs: C2H4N(159), C2H3N(164); H(32), H2(17); H(32)+C2H4N(159)=H2(17)+C2H3N(164) 4.500000e+13 0.000 0.000

1266.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -94.23
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -95.47

! Library reaction: NOx2018 ! Flux pairs: C2H4N(159), CH2CO(65); O(30), NH2(37); O(30)+C2H4N(159)=NH2(37)+CH2CO(65) 3.000000e+13 0.000 0.000

1267.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.72
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -74.04

! Library reaction: NOx2018 ! Flux pairs: C2H4N(159), C2H3N(164); OH(33), H2O(3); OH(33)+C2H4N(159)=H2O(3)+C2H3N(164) 2.000000e+13 0.000 0.000

1268.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.6	+6.6	+6.6

Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -73.74
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -73.34

! Library reaction: NOx2018 ! Flux pairs: C2H4N(159), OCHCHO(87); O2(2), NH2(37); O2(2)+C2H4N(159)=NH2(37)+OCHCHO(87) 4.000000e+12 0.000 0.000

1269.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -59.41

! Library reaction: NOx2018 ! Flux pairs: C2H4N(159), C2H3N(164); CH3(55), CH4(19); CH3(55)+C2H4N(159)=CH4(19)+C2H3N(164) 2.000000e+13 0.000 0.000

1270.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.34
S298 (cal/mol*K) = 11.31
G298 (kcal/mol) = -0.03

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), HCNH(150); H(32), CH3(55); H(32)+C2H4N(160)=HCNH(150)+CH3(55) 1.000000e+14 0.000 0.000

1271.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 3.18
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = 2.67

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), C2H4N(162); H(32), H(32); H(32)+C2H4N(160)=H(32)+C2H4N(162) 3.000000e+13 0.000 0.000

1272.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -57.03
S298 (cal/mol*K) = 0.98
G298 (kcal/mol) = -57.32

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), C2H3N(165); H(32), H2(17); H(32)+C2H4N(160)=H2(17)+C2H3N(165) 2.000000e+13 0.000 0.000

1273.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -55.63
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -56.41

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), C2H3N(165); O(30), OH(33); O(30)+C2H4N(160)=OH(33)+C2H3N(165) 2.000000e+13 0.000 0.000

1274.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -71.58
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -71.07

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), C2H3N(165); OH(33), H2O(3); OH(33)+C2H4N(160)=H2O(3)+C2H3N(165) 2.000000e+13 0.000 0.000

1275.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 7.59
S298 (cal/mol*K) = 6.47
G298 (kcal/mol) = 5.66

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), CH2OH(61); OH(33), HCNH(150); OH(33)+C2H4N(160)=HCNH(150)+CH2OH(61) 1.000000e+13 0.000 0.000

1276.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.1	+4.6	+4.7

Arrhenius(A=(5.7e+17,'cm^3/(mol*s)'), n=-1.757, Ea=(11067,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -57.71
S298 (cal/mol*K) = 34.43
G298 (kcal/mol) = -67.97

! Library reaction: NOx2018 ! Flux pairs: C2H4N(160), CH2O(43); O2(2), NH2(37); O2(2), CO(23); O2(2)+C2H4N(160)=NH2(37)+CO(23)+CH2O(43) 5.700000e+17 -1.757 11.067

1277.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.4	+4.0	+6.0	+6.9

Arrhenius(A=(6.5e+18,'s^-1'), n=-2.52, Ea=(33000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 29.29
S298 (cal/mol*K) = 31.22
G298 (kcal/mol) = 19.99

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), HNC(117); C2H4N(162), CH3(55); C2H4N(162)=HNC(117)+CH3(55) 6.500000e+18 -2.520 33.000

1278.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+5.0	+5.9	+6.1

Arrhenius(A=(7.7e+25,'s^-1'), n=-5.2, Ea=(24000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 16.87
S298 (cal/mol*K) = 21.21
G298 (kcal/mol) = 10.55

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), H(32); C2H4N(162), CH3CN(126); C2H4N(162)=H(32)+CH3CN(126) 7.700000e+25 -5.200 24.000

1279.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.17
S298 (cal/mol*K) = 9.61
G298 (kcal/mol) = -2.69

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), HCNH(150); H(32), CH3(55); H(32)+C2H4N(162)=HCNH(150)+CH3(55) 2.100000e+13 0.000 0.000

1280.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.20
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -59.99

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), C2H3N(165); H(32), H2(17); H(32)+C2H4N(162)=H2(17)+C2H3N(165) 1.200000e+13 0.000 0.000

1281.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.3	+7.4

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -87.33
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = -86.62

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), CH3CN(126); H(32), H2(17); H(32)+C2H4N(162)=H2(17)+CH3CN(126) 2.400000e+08 1.500 -0.894

1282.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -105.08
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = -105.32

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), HNCO(120); O(30), CH3(55); O(30)+C2H4N(162)=HNCO(120)+CH3(55) 1.600000e+14 0.000 0.000

1283.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -58.80
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -59.08

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), C2H3N(165); O(30), OH(33); O(30)+C2H4N(162)=OH(33)+C2H3N(165) 5.300000e+13 0.000 0.000

1284.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -85.93
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -85.71

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), CH3CN(126); O(30), OH(33); O(30)+C2H4N(162)=OH(33)+CH3CN(126) 1.700000e+08 1.500 -0.894

1285.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.1	+7.1	+7.1

Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -73.74

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), C2H3N(165); OH(33), H2O(3); OH(33)+C2H4N(162)=H2O(3)+C2H3N(165) 1.200000e+13 0.000 0.000

1286.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -101.89
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -100.38

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), CH3CN(126); OH(33), H2O(3); OH(33)+C2H4N(162)=H2O(3)+CH3CN(126) 1.200000e+06 2.000 -1.192

1287.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(1.9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -60.88
S298 (cal/mol*K) = 32.73
G298 (kcal/mol) = -70.63

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), CH2O(43); O2(2), NH2(37); O2(2), CO(23); O2(2)+C2H4N(162)=NH2(37)+CO(23)+CH2O(43) 1.900000e+12 0.000 0.000

1288.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.06
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -59.11

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), C2H3N(165); CH3(55), CH4(19); CH3(55)+C2H4N(162)=CH4(19)+C2H3N(165) 5.300000e+13 0.000 0.000

1289.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.8	+6.0	+6.2

Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(-1113,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -88.19
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -85.75

! Library reaction: NOx2018 ! Flux pairs: C2H4N(162), CH3CN(126); CH3(55), CH4(19); CH3(55)+C2H4N(162)=CH4(19)+CH3CN(126) 8.200000e+05 1.870 -1.113

1290.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.8	+4.6	+4.9

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(9900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.93
S298 (cal/mol*K) = -30.42
G298 (kcal/mol) = -9.86

! Library reaction: NOx2018 ! Flux pairs: HCN(39), C2H4N(163); CH3(55), C2H4N(163); HCN(39)+CH3(55)=C2H4N(163) 1.000000e+12 0.000 9.900

1291.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.1	+7.3	+7.4

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -81.54
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -80.84

! Library reaction: NOx2018 ! Flux pairs: C2H4N(163), CH3CN(126); H(32), H2(17); H(32)+C2H4N(163)=H2(17)+CH3CN(126) 2.400000e+08 1.500 -0.894

1292.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.7	+5.8	+6.3

Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(15100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.63
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -14.28

! Library reaction: NOx2018 ! Flux pairs: C2H4N(163), C2H3N(166); H(32), H2(17); H(32)+C2H4N(163)=H2(17)+C2H3N(166) 9.000000e+13 0.000 15.100

1293.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.37
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -0.72

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), C2H4N(163); H2(17), H(32); H2(17)+C2H3N(167)=H(32)+C2H4N(163) 7.200000e+13 0.000 0.000

1294.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.9	+7.1	+7.3

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -80.14
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -79.93

! Library reaction: NOx2018 ! Flux pairs: C2H4N(163), CH3CN(126); O(30), OH(33); O(30)+C2H4N(163)=OH(33)+CH3CN(126) 1.700000e+08 1.500 -0.894

1295.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.3	+6.6	+6.8

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -96.09
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -94.59

! Library reaction: NOx2018 ! Flux pairs: C2H4N(163), CH3CN(126); OH(33), H2O(3); OH(33)+C2H4N(163)=H2O(3)+CH3CN(126) 1.200000e+06 2.000 -1.192

1296.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.8	+6.8	+6.9

MultiArrhenius(arrhenius=[Arrhenius(A=(1100,'cm^3/(mol*s)'), n=3, Ea=(2780,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=-0.3485, Ea=(-727,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = -28.18
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -28.04

! Library reaction: NOx2018 OH(33)+C2H4N(163)=H2O(3)+C2H3N(166) 1.100000e+03 3.000 2.780 DUPLICATE ! Library reaction: NOx2018 OH(33)+C2H4N(163)=H2O(3)+C2H3N(166) 4.400000e+13 -0.348 -0.727 DUPLICATE

1297.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.3	+6.5

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-1152,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -82.79

! Library reaction: NOx2018 ! Flux pairs: C2H4N(163), CH3CN(126); NH2(37), NH3(6); NH2(37)+C2H4N(163)=NH3(6)+CH3CN(126) 9.200000e+05 1.940 -1.152

1298.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.1	+6.0	+6.6

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9706,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.71
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -18.97

! Library reaction: NOx2018 ! Flux pairs: C2H3N(164), CHCNH(168); H(32), H2(17); H(32)+C2H3N(164)=H2(17)+CHCNH(168) 4.800000e+08 1.500 9.706

1299.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.4	+6.8

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6348,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.31
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = -18.06

! Library reaction: NOx2018 ! Flux pairs: C2H3N(164), CHCNH(168); O(30), OH(33); O(30)+C2H3N(164)=OH(33)+CHCNH(168) 3.300000e+08 1.500 6.348

1300.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.7	+7.2	+7.5

Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -31.69
S298 (cal/mol*K) = 6.29
G298 (kcal/mol) = -33.56

! Library reaction: NOx2018 ! Flux pairs: C2H3N(164), HCCO(88); O(30), NH2(37); O(30)+C2H3N(164)=NH2(37)+HCCO(88) 1.400000e+07 2.000 1.900

1301.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.26
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -32.72

! Library reaction: NOx2018 ! Flux pairs: C2H3N(164), CHCNH(168); OH(33), H2O(3); OH(33)+C2H3N(164)=H2O(3)+CHCNH(168) 2.000000e+12 0.000 0.000

1302.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.9	+4.9	+5.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8842,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.57
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -18.09

! Library reaction: NOx2018 ! Flux pairs: C2H3N(164), CHCNH(168); CH3(55), CH4(19); CH3(55)+C2H3N(164)=CH4(19)+CHCNH(168) 1.600000e+06 1.870 8.842

1303.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(7143,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -20.96
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -20.93

! Library reaction: NOx2018 ! Flux pairs: C2H3N(164), CHCNH(168); NH2(37), NH3(6); NH2(37)+C2H3N(164)=NH3(6)+CHCNH(168) 1.800000e+06 1.940 7.143

1304.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-2.0	+3.2	+5.7

Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(70300,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -26.63

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH3CN(126); C2H3N(165)=CH3CN(126) 2.500000e+13 0.000 70.300

1305.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -26.63

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH3CN(126); H(32), H(32); H(32)+C2H3N(165)=H(32)+CH3CN(126) 3.000000e+13 0.000 0.000

1306.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.5	+6.8	+7.0

Arrhenius(A=(3.3e+10,'cm^3/(mol*s)'), n=0.851, Ea=(2840,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.71
S298 (cal/mol*K) = 8.35
G298 (kcal/mol) = -17.20

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), HNC(117); H(32), CH3(55); H(32)+C2H3N(165)=HNC(117)+CH3(55) 3.300000e+10 0.851 2.840

1307.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.3	+6.4	+7.0

Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=2, Ea=(10000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -2.88
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -4.42

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CHCNH(168); H(32), H2(17); H(32)+C2H3N(165)=H2(17)+CHCNH(168) 3.000000e+07 2.000 10.000

1308.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.3	+6.1	+6.5

Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(7322,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -34.18
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -35.22

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH2CN(127); H(32), H2(17); H(32)+C2H3N(165)=H2(17)+CH2CN(127) 2.400000e+08 1.500 7.322

1309.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+6.0	+6.1	+6.1

Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -38.57
S298 (cal/mol*K) = 5.51
G298 (kcal/mol) = -40.21

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), HNCO(120); O(30), CH2(56); O(30)+C2H3N(165)=HNCO(120)+CH2(56) 1.800000e+12 0.000 1.350

1310.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+5.1	+6.2	+6.8

Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2, Ea=(10000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.48
S298 (cal/mol*K) = 6.82
G298 (kcal/mol) = -3.51

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CHCNH(168); O(30), OH(33); O(30)+C2H3N(165)=OH(33)+CHCNH(168) 2.000000e+07 2.000 10.000

1311.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.7	+6.3	+6.7

Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4630,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -32.78
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -34.31

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH2CN(127); O(30), OH(33); O(30)+C2H3N(165)=OH(33)+CH2CN(127) 1.700000e+08 1.500 4.630

1312.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.2	+6.1	+6.1

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.46
S298 (cal/mol*K) = 3.51
G298 (kcal/mol) = -11.51

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH2OH(61); OH(33), HNC(117); OH(33)+C2H3N(165)=HNC(117)+CH2OH(61) 1.000000e+12 0.000 -1.013

1313.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.0	+6.0	+5.9

Arrhenius(A=(6.7e+11,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.27
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -46.24

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), HNCO(120); OH(33), CH3(55); OH(33)+C2H3N(165)=HNCO(120)+CH3(55) 6.700000e+11 0.000 -1.013

1314.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+6.3	+6.9	+7.3

Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.44
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = -18.18

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CHCNH(168); OH(33), H2O(3); OH(33)+C2H3N(165)=H2O(3)+CHCNH(168) 1.000000e+07 2.000 3.000

1315.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.1	+6.4	+6.7

Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-89,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -48.74
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -48.98

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH2CN(127); OH(33), H2O(3); OH(33)+C2H3N(165)=H2O(3)+CH2CN(127) 1.200000e+06 2.000 -0.089

1316.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+4.0	+4.8	+5.3

Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(7123,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -35.04
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -34.35

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH2CN(127); CH3(55), CH4(19); CH3(55)+C2H3N(165)=CH4(19)+CH2CN(127) 8.200000e+05 1.870 7.123

1317.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.8	+5.5	+5.9

Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(4441,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -37.44
S298 (cal/mol*K) = -0.86
G298 (kcal/mol) = -37.18

! Library reaction: NOx2018 ! Flux pairs: C2H3N(165), CH2CN(127); NH2(37), NH3(6); NH2(37)+C2H3N(165)=NH3(6)+CH2CN(127) 9.200000e+05 1.940 4.441

1318.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -73.03

! Library reaction: NOx2018 ! Flux pairs: C2H3N(166), HCN(39); H(32), CH3(55); H(32)+C2H3N(166)=HCN(39)+CH3(55) 1.000000e+13 0.000 0.000

1319.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -86.65
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -88.03

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), HCN(39); H(32), CH3(55); H(32)+C2H3N(167)=HCN(39)+CH3(55) 3.000000e+13 0.000 0.000

1320.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -140.57
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -140.36

! Library reaction: NOx2018 ! Flux pairs: C2H3N(166), CH2O(43); O(30), HCN(39); O(30)+C2H3N(166)=HCN(39)+CH2O(43) 5.000000e+13 0.000 0.000

1321.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -139.64
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -138.95

! Library reaction: NOx2018 ! Flux pairs: C2H3N(166), HNCO(120); O2(2), CH2O(43); O2(2)+C2H3N(166)=HNCO(120)+CH2O(43) 1.000000e+12 0.000 0.000

1322.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.4	+8.1	+7.9	+7.8
log₁₀(k(10 bar)/[mole,m,s])	+9.4	+9.1	+8.9	+8.8

ThirdBody(arrheniusLow=Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H]"): 0})

H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -15.00

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), C2H3N(166); C2H3N(167)+M=C2H3N(166)+M 1.000e+13 0.000 0.000 H(32)/0.00/

1323.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -15.00

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), C2H3N(166); H(32), H(32); H(32)+C2H3N(167)=H(32)+C2H3N(166) 1.000000e+14 0.000 0.000

1324.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.7	+12.6	+12.9	+13.0

Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -36.24
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -35.13

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), C2H3N(169); C2H3N(167)=C2H3N(169) 3.000000e+13 0.000 4.000

1325.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+11.7	+12.3	+12.6

Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -82.91
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -81.56

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), CH3CN(126); C2H3N(167)=CH3CN(126) 3.000000e+13 0.000 8.000

1326.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -67.14
S298 (cal/mol*K) = 26.70
G298 (kcal/mol) = -75.10

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), HCO(45); O(30), H(32); O(30), HCN(39); O(30)+C2H3N(167)=>H(32)+HCO(45)+HCN(39) 3.000000e+13 0.000 0.000

1327.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -52.76
S298 (cal/mol*K) = 21.25
G298 (kcal/mol) = -59.09

! Library reaction: NOx2018 ! Flux pairs: C2H3N(167), CH2O(43); OH(33), H(32); OH(33), HCN(39); OH(33)+C2H3N(167)=>H(32)+HCN(39)+CH2O(43) 3.000000e+13 0.000 0.000

1328.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+4.6	+7.6	+9.1

Arrhenius(A=(4.7e+13,'s^-1'), n=0, Ea=(41500,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -46.67
S298 (cal/mol*K) = -0.81
G298 (kcal/mol) = -46.43

! Library reaction: NOx2018 ! Flux pairs: C2H3N(169), CH3CN(126); C2H3N(169)=CH3CN(126) 4.700000e+13 0.000 41.500

1329.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+7.2	+7.6	+7.8

Arrhenius(A=(9.8e+09,'cm^3/(mol*s)'), n=1.212, Ea=(1969,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -61.00
S298 (cal/mol*K) = -24.85
G298 (kcal/mol) = -53.60

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H4N(170); C2H3N(169), C2H4N(170); H(32)+C2H3N(169)=C2H4N(170) 9.800000e+09 1.212 1.969

1330.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+7.2	+7.6	+7.8

Arrhenius(A=(1.1e+10,'cm^3/(mol*s)'), n=1.229, Ea=(2422,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -66.72
S298 (cal/mol*K) = -23.73
G298 (kcal/mol) = -59.65

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H4N(160); C2H3N(169), C2H4N(160); H(32)+C2H3N(169)=C2H4N(160) 1.100000e+10 1.229 2.422

1331.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -56.26
S298 (cal/mol*K) = 8.46
G298 (kcal/mol) = -58.78

! Library reaction: NOx2018 ! Flux pairs: C2H3N(169), HCO(45); O(30), H2CN(129); O(30)+C2H3N(169)=>HCO(45)+H2CN(129) 1.000000e+13 0.000 0.000

1332.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.87
S298 (cal/mol*K) = 7.59
G298 (kcal/mol) = -33.13

! Library reaction: NOx2018 ! Flux pairs: C2H3N(169), C2H3(67); O(30), NO(5); O(30)+C2H3N(169)=>NO(5)+C2H3(67) 1.000000e+13 0.000 0.000

1333.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+6.7	+6.7	+6.7

Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -41.87
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = -42.77

! Library reaction: NOx2018 ! Flux pairs: C2H3N(169), CH2O(43); OH(33), H2CN(129); OH(33)+C2H3N(169)=>CH2O(43)+H2CN(129) 5.000000e+12 0.000 0.000

1334.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+8.2	+8.2	+8.2

Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -5.53
S298 (cal/mol*K) = 7.15
G298 (kcal/mol) = -7.66

! Library reaction: NOx2018 ! Flux pairs: CHCNH(168), HNC(117); H(32), CH2(56); H(32)+CHCNH(168)=HNC(117)+CH2(56) 1.500000e+14 0.000 0.000

1335.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.0	+8.0	+8.0	+8.0

Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -80.76
S298 (cal/mol*K) = 24.06
G298 (kcal/mol) = -87.93

! Library reaction: NOx2018 ! Flux pairs: CHCNH(168), CO(23); O(30), H(32); O(30), HNC(117); O(30)+CHCNH(168)=H(32)+CO(23)+HNC(117) 1.000000e+14 0.000 0.000

1336.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -22.85
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = -23.44

! Library reaction: NOx2018 ! Flux pairs: CHCNH(168), HCO(45); OH(33), HCNH(150); OH(33)+CHCNH(168)=HCO(45)+HCNH(150) 1.000000e+13 0.000 0.000

1337.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+6.0	+6.1	+6.1

Arrhenius(A=(4.9e+12,'cm^3/(mol*s)'), n=-0.142, Ea=(1150,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -111.76
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -111.52

! Library reaction: NOx2018 ! Flux pairs: CHCNH(168), HNCO(120); O2(2), HCO(45); O2(2)+CHCNH(168)=HCO(45)+HNCO(120) 4.900000e+12 -0.142 1.150

1338.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+4.9	+5.0	+5.0

Arrhenius(A=(1.6e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(1020,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -64.43
S298 (cal/mol*K) = 30.07
G298 (kcal/mol) = -73.39

! Library reaction: NOx2018 ! Flux pairs: CHCNH(168), CO(23); O2(2), OH(33); O2(2), HNC(117); O2(2)+CHCNH(168)=OH(33)+CO(23)+HNC(117) 1.600000e+11 -0.020 1.020

1339.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+4.8

Arrhenius(A=(220,'cm^3/(mol*s)'), n=2.69, Ea=(3540,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 22.61
S298 (cal/mol*K) = 29.61
G298 (kcal/mol) = 13.78

! Library reaction: NOx2018 ! Flux pairs: CHCNH(168), HCO(45); O2(2), O(30); O2(2), HNC(117); O2(2)+CHCNH(168)=O(30)+HCO(45)+HNC(117) 2.200000e+02 2.690 3.540

1340.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.0	-2.5	+2.5	+4.3
log₁₀(k(10 bar)/[mole,m,s])	-19.0	-2.5	+2.9	+5.2

Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(75514,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.3e+14,'cm^3/(mol*s)'), n=0, Ea=(49084,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 7.96
S298 (cal/mol*K) = 30.88
G298 (kcal/mol) = -1.24

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), NH3(6); CH3NO(157), CO(23); CH3NO(157)(+M)=NH3(6)+CO(23)(+M) 1.000e+14 0.000 75.514 LOW/ 8.300e+14 0.000 49.084 /

1341.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.3	-4.7	+0.4	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-19.3	-3.7	+1.4	+4.0

ThirdBody(arrheniusLow=Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=0, Ea=(72900,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 99.64
S298 (cal/mol*K) = 36.42
G298 (kcal/mol) = 88.79

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), NH2(37); CH3NO(157), HCO(45); CH3NO(157)+M=NH2(37)+HCO(45)+M 1.400e+16 0.000 72.900

1342.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.0	-3.3	+1.2	+3.4
log₁₀(k(10 bar)/[mole,m,s])	-16.0	-2.3	+2.2	+4.4

ThirdBody(arrheniusLow=Arrhenius(A=(4.6e+15,'cm^3/(mol*s)'), n=0, Ea=(64200,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 93.50
S298 (cal/mol*K) = 27.30
G298 (kcal/mol) = 85.36

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), H(32); CH3NO(157), H2NCO(161); CH3NO(157)+M=H(32)+H2NCO(161)+M 4.600e+15 0.000 64.200

1343.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.6	+6.1	+6.4

Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(6955,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.71
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -11.81

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), H2NCO(161); H(32), H2(17); H(32)+CH3NO(157)=H2(17)+H2NCO(161) 1.300000e+13 0.000 6.955

1344.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+2.8	+4.2	+4.9

Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19100,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -7.82
S298 (cal/mol*K) = 8.47
G298 (kcal/mol) = -10.34

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), HCO(45); H(32), NH3(6); H(32)+CH3NO(157)=NH3(6)+HCO(45) 1.000000e+13 0.000 19.100

1345.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.0	+6.6	+7.0

Arrhenius(A=(4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5196,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -10.91

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), H2NCO(161); O(30), OH(33); O(30)+CH3NO(157)=OH(33)+H2NCO(161) 4.000000e+08 1.500 5.196

1346.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -25.27
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -25.57

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), H2NCO(161); OH(33), H2O(3); OH(33)+CH3NO(157)=H2O(3)+H2NCO(161) 8.000000e+12 0.000 0.000

1347.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.3	+3.9	+4.9	+5.5

Arrhenius(A=(700000,'cm^3/(mol*s)'), n=2, Ea=(9000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -11.57
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -10.94

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), H2NCO(161); CH3(55), CH4(19); CH3(55)+CH3NO(157)=H2NCO(161)+CH4(19) 7.000000e+05 2.000 9.000

1348.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.2	+5.9	+6.4

Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.96
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -13.77

! Library reaction: NOx2018 ! Flux pairs: CH3NO(157), H2NCO(161); NH2(37), NH3(6); NH2(37)+CH3NO(157)=NH3(6)+H2NCO(161) 2.000000e+06 2.000 5.000

1349.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.1	+4.3	+5.7	+6.4
log₁₀(k(10 bar)/[mole,m,s])	+0.8	+5.3	+6.7	+7.4

Lindemann(arrheniusHigh=Arrhenius(A=(5.9e+12,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 21.92
S298 (cal/mol*K) = 31.52
G298 (kcal/mol) = 12.53

! Library reaction: NOx2018 ! Flux pairs: H2NCO(161), NH2(37); H2NCO(161), CO(23); H2NCO(161)(+M)=NH2(37)+CO(23)(+M) 5.900e+12 0.000 25.000 LOW/ 1.000e+14 0.000 21.700 /

1350.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -76.26
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -75.85

! Library reaction: NOx2018 ! Flux pairs: H2NCO(161), HNCO(120); H(32), H2(17); H(32)+H2NCO(161)=H2(17)+HNCO(120) 3.000000e+13 0.000 0.000

1351.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -74.86
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -74.95

! Library reaction: NOx2018 ! Flux pairs: H2NCO(161), HNCO(120); O(30), OH(33); O(30)+H2NCO(161)=OH(33)+HNCO(120) 3.000000e+13 0.000 0.000

1352.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -90.82
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -89.61

! Library reaction: NOx2018 ! Flux pairs: H2NCO(161), HNCO(120); OH(33), H2O(3); OH(33)+H2NCO(161)=H2O(3)+HNCO(120) 3.000000e+13 0.000 0.000

1353.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+8.0	+7.4	+6.6	+5.8
log₁₀(k(10 bar)/[mole,m,s])	+8.3	+7.9	+7.4	+6.7

H298 (kcal/mol) = -92.07
S298 (cal/mol*K) = -28.53
G298 (kcal/mol) = -83.56

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H7N(172); C2H6N(171), C2H7N(172); H(32)+C2H6N(171)(+M)=C2H7N(172)(+M) 5.200e+17 -0.990 1.580 LOW/ 1.990e+41 -7.080 6.685 / TROE/ 8.422e-01 125 2.22e+03 6.88e+03 /

1354.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -120.06
S298 (cal/mol*K) = -37.60
G298 (kcal/mol) = -108.86

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H7N(172); C2H6N(173), C2H7N(172); H(32)+C2H6N(173)=C2H7N(172) 1.000000e+12 0.000 0.000

1355.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.1	+6.7	+7.1

Arrhenius(A=(5.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5464,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = -13.61

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(171); H(32), H2(17); H(32)+C2H7N(172)=H2(17)+C2H6N(171) 5.600000e+08 1.500 5.464

1356.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.1	+6.0	+6.6

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(9706,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 15.86
S298 (cal/mol*K) = 13.99
G298 (kcal/mol) = 11.69

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(173); H(32), H2(17); H(32)+C2H7N(172)=H2(17)+C2H6N(173) 4.800000e+08 1.500 9.706

1357.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.7	+6.7	+6.7

Arrhenius(A=(6.1e+12,'cm^3/(mol*s)'), n=0, Ea=(556,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.74
S298 (cal/mol*K) = 6.58
G298 (kcal/mol) = -12.70

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(171); O(30), OH(33); O(30)+C2H7N(172)=OH(33)+C2H6N(171) 6.100000e+12 0.000 0.556

1358.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.4	+6.4	+6.4

Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(556,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 17.26
S298 (cal/mol*K) = 15.65
G298 (kcal/mol) = 12.59

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(173); O(30), OH(33); O(30)+C2H7N(172)=OH(33)+C2H6N(173) 3.000000e+12 0.000 0.556

1359.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -26.70
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = -27.36

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(171); OH(33), H2O(3); OH(33)+C2H7N(172)=H2O(3)+C2H6N(171) 2.000000e+13 0.000 0.000

1360.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 1.30
S298 (cal/mol*K) = 11.31
G298 (kcal/mol) = -2.07

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(173); OH(33), H2O(3); OH(33)+C2H7N(172)=H2O(3)+C2H6N(173) 1.900000e+13 0.000 0.000

1361.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+4.8	+5.3

Arrhenius(A=(1.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(9170,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -13.00
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -12.73

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(171); CH3(55), CH4(19); CH3(55)+C2H7N(172)=CH4(19)+C2H6N(171) 1.500000e+06 1.870 9.170

1362.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.9	+4.9	+5.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(8842,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 15.00
S298 (cal/mol*K) = 8.17
G298 (kcal/mol) = 12.56

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(173); CH3(55), CH4(19); CH3(55)+C2H7N(172)=CH4(19)+C2H6N(173) 1.600000e+06 1.870 8.842

1363.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.8	+6.3

Arrhenius(A=(2.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(5494,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.39
S298 (cal/mol*K) = 0.58
G298 (kcal/mol) = -15.57

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(171); NH2(37), NH3(6); NH2(37)+C2H7N(172)=NH3(6)+C2H6N(171) 2.800000e+06 1.940 5.494

1364.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.5	+5.4	+5.9

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(7143,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 12.60
S298 (cal/mol*K) = 9.65
G298 (kcal/mol) = 9.73

! Library reaction: NOx2018 ! Flux pairs: C2H7N(172), C2H6N(173); NH2(37), NH3(6); NH2(37)+C2H7N(172)=NH3(6)+C2H6N(173) 1.800000e+06 1.940 7.143

1365.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+4.9	+5.8	+5.9

Arrhenius(A=(9.8e+43,'s^-1'), n=-10.302, Ea=(37459,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 20.31
S298 (cal/mol*K) = 34.11
G298 (kcal/mol) = 10.14

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), CH3(55); C2H6N(171), CH2NH(128); C2H6N(171)=CH3(55)+CH2NH(128) 9.800000e+43 -10.302 37.459

1366.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+3.6	+5.2	+5.6

Arrhenius(A=(5.9e+44,'s^-1'), n=-10.314, Ea=(46803,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 34.92
S298 (cal/mol*K) = 23.21
G298 (kcal/mol) = 28.00

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), H(32); C2H6N(171), C2H5N(174); C2H6N(171)=H(32)+C2H5N(174) 5.900000e+44 -10.314 46.803

1367.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.4	+7.6	+7.7

Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -69.29
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = -69.17

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), C2H5N(174); H(32), H2(17); H(32)+C2H6N(171)=H2(17)+C2H5N(174) 4.800000e+08 1.500 -0.894

1368.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -79.37
S298 (cal/mol*K) = 5.98
G298 (kcal/mol) = -81.15

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), CH2O(43); O(30), CH3NH(149); O(30)+C2H6N(171)=CH2O(43)+CH3NH(149) 7.000000e+13 0.000 0.000

1369.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.2	+7.4	+7.6

Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-894,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -67.89
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -68.26

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), C2H5N(174); O(30), OH(33); O(30)+C2H6N(171)=OH(33)+C2H5N(174) 3.300000e+08 1.500 -0.894

1370.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.6	+7.6	+7.6

Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = 6.46
G298 (kcal/mol) = -8.13

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), CH2OH(61); OH(33), CH3NH(149); OH(33)+C2H6N(171)=CH2OH(61)+CH3NH(149) 4.000000e+13 0.000 0.000

1371.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.1

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-1192,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.84
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -82.92

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), C2H5N(174); OH(33), H2O(3); OH(33)+C2H6N(171)=H2O(3)+C2H5N(174) 2.400000e+06 2.000 -1.192

1372.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+6.7	+6.9	+7.0

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2702,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = -1.27

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), C2H5(66); CH3(55), CH3NH(149); CH3(55)+C2H6N(171)=CH3NH(149)+C2H5(66) 2.000000e+13 0.000 2.702

1373.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+6.0	+6.2	+6.4

Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=1.87, Ea=(-626,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -70.15
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = -68.29

! Library reaction: NOx2018 ! Flux pairs: C2H6N(171), C2H5N(174); CH3(55), CH4(19); CH3(55)+C2H6N(171)=CH4(19)+C2H5N(174) 1.600000e+06 1.870 -0.626

1374.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+4.2	+5.6	+6.1

Arrhenius(A=(1.6e+35,'s^-1'), n=-7.544, Ea=(38425,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 6.92
S298 (cal/mol*K) = 14.14
G298 (kcal/mol) = 2.71

! Library reaction: NOx2018 ! Flux pairs: C2H6N(173), H(32); C2H6N(173), C2H5N(174); C2H6N(173)=H(32)+C2H5N(174) 1.600000e+35 -7.544 38.425

1375.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.5	+6.5	+6.5

Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -97.28
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -94.46

! Library reaction: NOx2018 ! Flux pairs: C2H6N(173), C2H5N(174); H(32), H2(17); H(32)+C2H6N(173)=H2(17)+C2H5N(174) 3.200000e+12 0.000 0.000

1376.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -71.56
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -70.07

! Library reaction: NOx2018 ! Flux pairs: C2H6N(173), CH3NO(130); O(30), CH3(55); O(30)+C2H6N(173)=CH3(55)+CH3NO(130) 5.000000e+13 0.000 0.000

1377.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -111.84
S298 (cal/mol*K) = -12.15
G298 (kcal/mol) = -108.22

! Library reaction: NOx2018 ! Flux pairs: C2H6N(173), C2H5N(174); OH(33), H2O(3); OH(33)+C2H6N(173)=H2O(3)+C2H5N(174) 2.400000e+13 0.000 0.000

1378.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.7	+5.3	+5.6

Arrhenius(A=(1e+09,'cm^3/(mol*s)'), n=1, Ea=(6000,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -42.28
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -40.03

! Library reaction: NOx2018 ! Flux pairs: C2H6N(173), CH3NO(130); O2(2), CH3O(62); O2(2)+C2H6N(173)=CH3O(62)+CH3NO(130) 1.000000e+09 1.000 6.000

1379.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+6.8	+6.8	+6.8

Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -98.14
S298 (cal/mol*K) = -15.28
G298 (kcal/mol) = -93.59

! Library reaction: NOx2018 ! Flux pairs: C2H6N(173), C2H5N(174); CH3(55), CH4(19); CH3(55)+C2H6N(173)=CH4(19)+C2H5N(174) 6.000000e+12 0.000 0.000

1380.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.3	+8.3	+8.4	+8.4

Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0.18, Ea=(-125,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -88.49
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = -80.63

! Library reaction: NOx2018 ! Flux pairs: H(32), C2H5N(174); C2H4N(170), C2H5N(174); H(32)+C2H4N(170)=C2H5N(174) 5.800000e+13 0.180 -0.125

1381.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.1	+6.7	+7.1

Arrhenius(A=(5.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5464,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -15.72
S298 (cal/mol*K) = 2.77
G298 (kcal/mol) = -16.54

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(170); H(32), H2(17); H(32)+C2H5N(174)=H2(17)+C2H4N(170) 5.600000e+08 1.500 5.464

1382.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+5.6	+6.3	+6.8

Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6130,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -3.20
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -4.98

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(175); H(32), H2(17); H(32)+C2H5N(174)=H2(17)+C2H4N(175) 3.000000e+08 1.500 6.130

1383.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.0	+6.6	+7.0

Arrhenius(A=(4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5196,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -15.64

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(170); O(30), OH(33); O(30)+C2H5N(174)=OH(33)+C2H4N(170) 4.000000e+08 1.500 5.196

1384.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+5.7	+6.3	+6.7

Arrhenius(A=(2.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(5404,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.80
S298 (cal/mol*K) = 7.61
G298 (kcal/mol) = -4.07

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(175); O(30), OH(33); O(30)+C2H5N(174)=OH(33)+C2H4N(175) 2.200000e+08 1.500 5.404

1385.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -30.27
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -30.30

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(170); OH(33), H2O(3); OH(33)+C2H5N(174)=H2O(3)+C2H4N(170) 8.000000e+12 0.000 0.000

1386.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+6.3	+6.7	+6.9

Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(457,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -17.76
S298 (cal/mol*K) = 3.27
G298 (kcal/mol) = -18.73

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(175); OH(33), H2O(3); OH(33)+C2H5N(174)=H2O(3)+C2H4N(175) 2.400000e+06 2.000 0.457

1387.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+3.8	+4.8	+5.3

Arrhenius(A=(1.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(9170,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -16.58
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -15.67

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(170); CH3(55), CH4(19); CH3(55)+C2H5N(174)=CH4(19)+C2H4N(170) 1.500000e+06 1.870 9.170

1388.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.5	+3.2	+4.3	+4.8

Arrhenius(A=(530000,'cm^3/(mol*s)'), n=1.87, Ea=(9687,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -4.10

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(175); CH3(55), CH4(19); CH3(55)+C2H5N(174)=CH4(19)+C2H4N(175) 5.300000e+05 1.870 9.687

1389.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+5.1	+5.8	+6.3

Arrhenius(A=(2.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(5494,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -18.97
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -18.50

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(170); NH2(37), NH3(6); NH2(37)+C2H5N(174)=NH3(6)+C2H4N(170) 2.800000e+06 1.940 5.494

1390.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.7	+5.5	+6.0

Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.94, Ea=(6090,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -6.45
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -6.93

! Library reaction: NOx2018 ! Flux pairs: C2H5N(174), C2H4N(175); NH2(37), NH3(6); NH2(37)+C2H5N(174)=NH3(6)+C2H4N(175) 1.800000e+06 1.940 6.090

1391.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.0	+0.5	+3.5	+4.7

Arrhenius(A=(1.3e+45,'s^-1'), n=-10.068, Ea=(66111,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 11.57

! Library reaction: NOx2018 ! Flux pairs: C2H4N(170), C2H4N(175); C2H4N(170)=C2H4N(175) 1.300000e+45 -10.068 66.111

1392.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -14.76
S298 (cal/mol*K) = 11.23
G298 (kcal/mol) = -18.11

! Library reaction: NOx2018 ! Flux pairs: C2H4N(170), H2CN(129); H(32), CH3(55); H(32)+C2H4N(170)=H2CN(129)+CH3(55) 3.000000e+13 0.000 0.000

1393.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.5	+7.5

Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -83.68
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = -85.44

! Library reaction: NOx2018 ! Flux pairs: C2H4N(170), CH2O(43); O(30), H2CN(129); O(30)+C2H4N(170)=CH2O(43)+H2CN(129) 3.000000e+13 0.000 0.000

1394.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -10.51
S298 (cal/mol*K) = 6.39
G298 (kcal/mol) = -12.42

! Library reaction: NOx2018 ! Flux pairs: C2H4N(170), CH2OH(61); OH(33), H2CN(129); OH(33)+C2H4N(170)=H2CN(129)+CH2OH(61) 2.000000e+13 0.000 0.000

1395.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+5.5	+6.2	+6.4

Arrhenius(A=(8.1e+15,'s^-1'), n=-2.375, Ea=(14942,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = 30.01
G298 (kcal/mol) = -10.87

! Library reaction: NOx2018 ! Flux pairs: C2H4N(175), HCN(39); C2H4N(175), CH3(55); C2H4N(175)=HCN(39)+CH3(55) 8.100000e+15 -2.375 14.942

1396.

⇔

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -12.51
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -11.57

! Library reaction: NOx2018 ! Flux pairs: C2H4N(175), C2H4N(170); H(32), H(32); H(32)+C2H4N(175)=H(32)+C2H4N(170) 2.000000e+13 0.000 0.000

1397.

→

NOx2018

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.8	+7.8

Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))

H298 (kcal/mol) = -9.77
S298 (cal/mol*K) = 24.99
G298 (kcal/mol) = -17.21

! Library reaction: NOx2018 ! Flux pairs: C2H4N(175), NCO(118); O(30), H(32); O(30), CH3(55); O(30)+C2H4N(175)=>H(32)+NCO(118)+CH3(55) 7.000000e+13 0.000 0.000

1399.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+7.6	+10.5	+12.0

SurfaceArrhenius(A=(7.71735e+14,'m^2/(mol*s)'), n=0.427897, Ea=(163.959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 39.19
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = 37.93

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O_X(9)+NH3_X(8)=HX(18)+H2NOX(176) 7.717352e+18 0.428 39.187

1400.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+15.6	+16.2	+16.5

SurfaceArrhenius(A=(1.8974e+17,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -25.95
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -24.35

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(18)+H4N2X(177)=NH2_X(10)+NH3_X(8) 1.897396e+21 0.069 8.789

1401.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+12.1	+13.2	+13.7

SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -29.51
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -28.66

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW HX(18)+H3NOX(178)=OH_X(11)+NH3_X(8) 2.000000e+19 0.000 14.575

1403.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.0	+8.1	+10.9	+12.3

SurfaceArrhenius(A=(2.16143e+13,'m^2/(mol*s)'), n=0.894608, Ea=(151.127,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 150.8 to 151.1 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 36.04
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 37.32

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 150.8 to 151.1 kJ/mol to match endothermicity of reaction. NH_X(12)+NH3_X(8)=HX(18)+H3N2X(179) 2.161432e+17 0.895 36.120

1405.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+9.6	+11.5	+12.5

SurfaceArrhenius(A=(1.77159e+13,'m^2/(mol*s)'), n=0.618666, Ea=(106.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 23.34
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = 24.83

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW N_X(13)+NH3_X(8)=HX(18)+H2N2X(180) 1.771592e+17 0.619 25.344

1407.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+15.3	+15.9	+16.2

SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -48.99
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -47.13

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(18)+NH2NO(181)=NO_X(14)+NH3_X(8) 9.486980e+20 0.069 8.789

1408.

⇔

Surface_Dissociation_Double_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+13.9	+15.1	+15.7

SurfaceArrhenius(A=(3.87e+21,'cm^2/(mol*s)'), n=0, Ea=(70.4377,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 9 used for AdsorbateVdW;VacantSite Exact match found for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")

H298 (kcal/mol) = -81.91
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -75.39

! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2(S)(182), O_X(9); O2(S)(182), O_X(9); ! From training reaction 9 used for AdsorbateVdW;VacantSite ! Exact match found for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2(S)(182)=O_X(9)+O_X(9) 3.870000e+21 0.000 16.835

1409.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+11.8	+13.2	+13.9

SurfaceArrhenius(A=(1.29e+20,'cm^2/(mol*s)'), n=0, Ea=(83,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")

H298 (kcal/mol) = -27.55
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = -23.88

! Template reaction: Surface_Dissociation ! Flux pairs: H2NOX(176), NH2_X(10); H2NOX(176), O_X(9); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+H2NOX(176)=O_X(9)+NH2_X(10) 1.290000e+20 0.000 19.837

1410.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+12.2	+14.5	+15.8

SurfaceArrhenius(A=(1.23586e+17,'m^2/(mol*s)'), n=0.624, Ea=(130.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")

H298 (kcal/mol) = -40.96
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -39.07

! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(183), OH_X(11); HO2X(183), O_X(9); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(183)=O_X(9)+OH_X(11) 1.235858e+21 0.624 31.096

1412.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.5	+2.8	+7.3	+9.5

SurfaceArrhenius(A=(5.1449e+14,'m^2/(mol*s)'), n=0.427897, Ea=(252.034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 60.24
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 62.17

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O_X(9)+H2O_X(16)=HX(18)+HO2X(183) 5.144901e+18 0.428 60.238

1413.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")

H298 (kcal/mol) = -41.21
S298 (cal/mol*K) = -47.08
G298 (kcal/mol) = -27.18

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: N2H4(116), NH2_X(10); N2H4(116), NH2_X(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+N2H4(116)=NH2_X(10)+NH2_X(10) 3.046e-02 0.077 4.500 STICK

1414.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66578,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 29 X_4 + H4N2X-2 <=> NH2_X + H2NX in Surface_Dissociation_vdW/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation_vdW metal: None facet: None site: None""")

H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -10.30

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H4N2X(177), NH2_X(10); H4N2X(177), NH2_X(10); ! Matched reaction 29 X_4 + H4N2X-2 <=> NH2_X + H2NX in Surface_Dissociation_vdW/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! facet: None ! site: None X(1)+H4N2X(177)=NH2_X(10)+NH2_X(10) 6.610000e+17 1.589 15.913

1415.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0152315, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")

H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -42.39
G298 (kcal/mol) = -23.87

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NH2OH(108), NH2_X(10); NH2OH(108), OH_X(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NH2OH(108)=OH_X(11)+NH2_X(10) 1.523e-02 0.077 4.500 STICK

1416.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

SurfaceArrhenius(A=(6.61e+17,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")

H298 (kcal/mol) = -17.87
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -14.61

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H3NOX(178), OH_X(11); H3NOX(178), NH2_X(10); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H3NOX(178)=OH_X(11)+NH2_X(10) 6.610000e+17 1.589 15.913

1417.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+14.1	+16.0	+17.0

SurfaceArrhenius(A=(2.87e+16,'cm^2/(mol*s)'), n=2.065, Ea=(86841,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 52 X_4 + H3N2X-2 <=> NHX_1 + H2NX in Surface_Dissociation/training This reaction matched rate rule [N;VacantSite] family: Surface_Dissociation metal: None facet: None site: None""")

H298 (kcal/mol) = -24.41
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -23.27

! Template reaction: Surface_Dissociation ! Flux pairs: H3N2X(179), NH2_X(10); H3N2X(179), NH_X(12); ! Matched reaction 52 X_4 + H3N2X-2 <=> NHX_1 + H2NX in Surface_Dissociation/training ! This reaction matched rate rule [N;VacantSite] ! family: Surface_Dissociation ! metal: None ! facet: None ! site: None X(1)+H3N2X(179)=NH_X(12)+NH2_X(10) 2.870000e+16 2.065 20.755

1419.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+10.5	+12.8	+14.0

SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0.559, Ea=(130262,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 53 X_4 + H2N2X-2 <=> NX + H2NX in Surface_Dissociation/training This reaction matched rate rule [N-N;VacantSite] family: Surface_Dissociation metal: None facet: None site: None""")

H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -10.78

! Template reaction: Surface_Dissociation ! Flux pairs: H2N2X(180), NH2_X(10); H2N2X(180), N_X(13); ! Matched reaction 53 X_4 + H2N2X-2 <=> NX + H2NX in Surface_Dissociation/training ! This reaction matched rate rule [N-N;VacantSite] ! family: Surface_Dissociation ! metal: None ! facet: None ! site: None X(1)+H2N2X(180)=N_X(13)+NH2_X(10) 4.030000e+19 0.559 31.133

1421.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -46.33
G298 (kcal/mol) = -39.66

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NH2NO(184), NO_X(14); NH2NO(184), NH2_X(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NH2NO(184)=NO_X(14)+NH2_X(10) 3.046e-02 0.077 4.500 STICK

1422.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

H298 (kcal/mol) = -37.36
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -33.09

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: NH2NO(181), NO_X(14); NH2NO(181), NH2_X(10); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+NH2NO(181)=NO_X(14)+NH2_X(10) 6.610000e+17 1.589 15.913

1423.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+15.3	+15.9	+16.2

H298 (kcal/mol) = -19.35
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = -16.69

1424.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.6	+12.3	+13.2	+13.7

SurfaceArrhenius(A=(8.81661e+14,'m^2/(mol*s)'), n=0.0278296, Ea=(52.2263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] Euclidian distance = 3.1622776601683795 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 12.48
S298 (cal/mol*K) = 10.47
G298 (kcal/mol) = 9.36

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(10), SX(185); NHO_X(15), SX(185); ! Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Addition_Single_vdW NHO_X(15)+NH2_X(10)=X(1)+SX(185) 8.816607e+18 0.028 12.482

1425.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 36.47
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = 37.12

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(10), SX(186); NHO_X(15), SX(186); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW NHO_X(15)+NH2_X(10)=X(1)+SX(186) 1.007683e+16 0.178 59.585

1426.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.3	+14.4	+15.1	+15.5

SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 5.62
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = 4.63

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NHO_X(15)+NH2_X(10)=NH_X(12)+H2NOX(176) 3.628000e+20 0.000 9.685

1427.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+12.1	+13.5	+14.1

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -1.09
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = 0.94

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW NHO_X(15)+NH2_X(10)=NH_X(12)+H2NOX(187) 8.831874e+19 0.049 18.093

1428.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+15.3	+15.9	+16.2

SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -37.15
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -37.70

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(18)+H3NOX(178)=H2O_X(16)+NH2_X(10) 9.486980e+20 0.069 8.789

1429.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")

H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -30.48

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(54), OH_X(11); H2O2(54), OH_X(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(54)=OH_X(11)+OH_X(11) 3.046e-02 0.077 4.500 STICK

1430.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

H298 (kcal/mol) = -26.98
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -23.81

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(188), OH_X(11); H2O2X(188), OH_X(11); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(188)=OH_X(11)+OH_X(11) 6.610000e+17 1.589 15.913

1431.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

SurfaceArrhenius(A=(1.34e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")

H298 (kcal/mol) = -18.10
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -18.40

! Template reaction: Surface_Dissociation ! Flux pairs: H2NOX(187), OH_X(11); H2NOX(187), NH_X(12); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+H2NOX(187)=OH_X(11)+NH_X(12) 1.340000e+17 1.942 29.058

1437.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.2	+13.4	+13.8	+14.0

SurfaceArrhenius(A=(4.149e+15,'m^2/(mol*s)'), n=-0.291254, Ea=(25.1439,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;HO*] for rate rule [HNO;HO*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 5.15
S298 (cal/mol*K) = 5.46
G298 (kcal/mol) = 3.53

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(191); NHO_X(15), SX(191); ! Estimated using template [O;HO*] for rate rule [HNO;HO*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW OH_X(11)+NHO_X(15)=X(1)+SX(191) 4.149001e+19 -0.291 6.010

1438.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 40.88
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = 42.80

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(192); NHO_X(15), SX(192); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH_X(11)+NHO_X(15)=X(1)+SX(192) 1.007683e+16 0.178 59.585

1439.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.0	+14.1	+14.8	+15.2

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 2.87
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = 2.83

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH_X(11)+NHO_X(15)=O_X(9)+H2NOX(176) 1.814000e+20 0.000 9.685

1440.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.5	+11.5	+12.5

SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = -0.85

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW OH_X(11)+NHO_X(15)=O_X(9)+H2NOX(187) 1.075000e+19 0.097 26.500

1441.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.2	+12.4	+13.5	+14.0

SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -46.91

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(18)+H2O2X(188)=OH_X(11)+H2O_X(16) 4.000000e+19 0.000 14.575

1442.

⇔

Surface_Dissociation_Double_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+13.9	+15.1	+15.7

SurfaceArrhenius(A=(3.87e+21,'cm^2/(mol*s)'), n=0, Ea=(70437.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 9 X_4 + H2N2X <=> HNX-2 + HNX in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [AdsorbateVdW;VacantSite] family: Surface_Dissociation_Double_vdW metal: None facet: None site: None""")

H298 (kcal/mol) = -28.57
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -27.12

! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: H2N2X(193), NH_X(12); H2N2X(193), NH_X(12); ! Matched reaction 9 X_4 + H2N2X <=> HNX-2 + HNX in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [AdsorbateVdW;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None ! facet: None ! site: None X(1)+H2N2X(193)=NH_X(12)+NH_X(12) 3.870000e+21 0.000 16.835

1444.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -28.95
S298 (cal/mol*K) = -0.33
G298 (kcal/mol) = -28.85

! Template reaction: Surface_Dissociation ! Flux pairs: HN2OX(194), NO_X(14); HN2OX(194), NH_X(12); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HN2OX(194)=NO_X(14)+NH_X(12) 1.340000e+17 1.942 29.058

1445.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+11.1	+12.7	+13.6

SurfaceArrhenius(A=(7.20477e+12,'m^2/(mol*s)'), n=0.894608, Ea=(85.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 10.94
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = 12.46

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW NH_X(12)+NHO_X(15)=HX(18)+HN2OX(194) 7.204773e+16 0.895 20.407

1446.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+13.8	+14.6	+15.0

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(47.2882,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 11.30
S298 (cal/mol*K) = 5.30
G298 (kcal/mol) = 9.72

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NH_X(12)+NHO_X(15)=N_X(13)+H2NOX(176) 1.814000e+20 0.000 11.302

1447.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+11.8	+13.2	+13.8

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 4.59
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 6.04

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NH_X(12)+NHO_X(15)=N_X(13)+H2NOX(187) 4.415937e+19 0.049 18.093

1448.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+7.6	+10.5	+12.0

SurfaceArrhenius(A=(1.44095e+13,'m^2/(mol*s)'), n=0.894608, Ea=(157.389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 156.4 to 157.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 37.38
S298 (cal/mol*K) = -13.81
G298 (kcal/mol) = 41.49

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 156.4 to 157.4 kJ/mol to match endothermicity of reaction. NH_X(12)+H2O_X(16)=HX(18)+H2NOX(187) 1.440955e+17 0.895 37.617

1451.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

H298 (kcal/mol) = -93.93
S298 (cal/mol*K) = -46.81
G298 (kcal/mol) = -79.98

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: N2O2(195), NO_X(14); N2O2(195), NO_X(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+N2O2(195)=NO_X(14)+NO_X(14) 3.046e-02 0.077 4.500 STICK

1452.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

H298 (kcal/mol) = -64.29
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = -61.63

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: N2O2X(196), NO_X(14); N2O2X(196), NO_X(14); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+N2O2X(196)=NO_X(14)+NO_X(14) 6.610000e+17 1.589 15.913

1453.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+15.6	+16.2	+16.5

H298 (kcal/mol) = -46.29
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -45.24

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-N;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW N2O2X(196)+HX(18)=NO_X(14)+NHO_X(15) 1.897396e+21 0.069 8.789

1454.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+7.1	+9.7	+11.1

SurfaceArrhenius(A=(8.81661e+14,'m^2/(mol*s)'), n=0.0278296, Ea=(152.468,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] Euclidian distance = 3.1622776601683795 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 36.44
S298 (cal/mol*K) = 8.61
G298 (kcal/mol) = 33.88

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(14), SX(197); NHO_X(15), SX(197); ! Estimated using template [O;Adsorbate1] for rate rule [HNO;N*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Addition_Single_vdW NO_X(14)+NHO_X(15)=X(1)+SX(197) 8.816607e+18 0.028 36.441

1455.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

H298 (kcal/mol) = 45.53
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = 46.68

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(14), SX(198); NHO_X(15), SX(198); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;N*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW NO_X(14)+NHO_X(15)=X(1)+SX(198) 1.007683e+16 0.178 59.585

1462.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+12.1	+13.2	+13.7

H298 (kcal/mol) = -63.11
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -62.77

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-NHH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW HX(18)+SX(200)=NO2_X(28)+NH3_X(8) 2.000000e+19 0.000 14.575

1463.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+12.2	+14.5	+15.8

H298 (kcal/mol) = -58.73
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -55.76

! Template reaction: Surface_Dissociation ! Flux pairs: NO3X(201), NO2_X(28); NO3X(201), O_X(9); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+NO3X(201)=O_X(9)+NO2_X(28) 1.235858e+21 0.624 31.096

1464.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.5	+13.0	+14.2	+14.8

SurfaceArrhenius(A=(3.36667e+20,'cm^2/(mol*s)'), n=0, Ea=(67.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-N;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -15.91
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = -15.09

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-N;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O_X(9)+NH2NO(181)=NO2_X(28)+NH2_X(10) 3.366667e+20 0.000 16.143

1466.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

H298 (kcal/mol) = -67.59
S298 (cal/mol*K) = -41.23
G298 (kcal/mol) = -55.30

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: NONDO(202), NH2_X(10); NONDO(202), NO2_X(28); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+NONDO(202)=NO2_X(28)+NH2_X(10) 1.523e-02 0.077 4.500 STICK

1467.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = -48.73

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(200), NO2_X(28); SX(200), NH2_X(10); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(200)=NO2_X(28)+NH2_X(10) 6.610000e+17 1.589 15.913

1470.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")

H298 (kcal/mol) = -72.50
S298 (cal/mol*K) = -37.73
G298 (kcal/mol) = -61.25

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: ONOOH(203), NO2_X(28); ONOOH(203), OH_X(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+ONOOH(203)=NO2_X(28)+OH_X(11) 3.046e-02 0.077 4.500 STICK

1471.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.2	+15.1	+16.5	+17.3

H298 (kcal/mol) = -42.86
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -42.90

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: ONOOH(204), NO2_X(28); ONOOH(204), OH_X(11); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+ONOOH(204)=NO2_X(28)+OH_X(11) 6.610000e+17 1.589 15.913

1472.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(2.48135e+17,'m^2/(mol*s)'), n=0, Ea=(58.1352,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*N-N] Euclidian distance = 2.0 family: Surface_Abstraction""")

H298 (kcal/mol) = -7.50
S298 (cal/mol*K) = 11.24
G298 (kcal/mol) = -10.85

! Template reaction: Surface_Abstraction ! Flux pairs: O_X(9), NO2_X(28); HN2OX(194), NH_X(12); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O_X(9)+HN2OX(194)=NO2_X(28)+NH_X(12) 2.481353e+21 0.000 13.895

1474.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -46.02
S298 (cal/mol*K) = 6.43
G298 (kcal/mol) = -47.94

! Template reaction: Surface_Dissociation ! Flux pairs: SX(198), NO2_X(28); SX(198), NH_X(12); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(198)=NO2_X(28)+NH_X(12) 1.340000e+17 1.942 29.058

1476.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -30.10
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -29.46

! Template reaction: Surface_Dissociation ! Flux pairs: N2O2X(205), NO2_X(28); N2O2X(205), N_X(13); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+N2O2X(205)=N_X(13)+NO2_X(28) 1.340000e+17 1.942 29.058

1477.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.8	+13.3	+14.5	+15.1

SurfaceArrhenius(A=(6.73333e+20,'cm^2/(mol*s)'), n=0, Ea=(67.543,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-N;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -43.63

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-N;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O_X(9)+N2O2X(196)=NO_X(14)+NO2_X(28) 6.733333e+20 0.000 16.143

1478.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0304631, n=0.077, Ea=(18.828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")

H298 (kcal/mol) = -85.34
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -74.22

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: ONONO(206), NO_X(14); ONONO(206), NO2_X(28); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-N;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+ONONO(206)=NO_X(14)+NO2_X(28) 3.046e-02 0.077 4.500 STICK

1479.

⇔

Surface_Dissociation_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.5	+15.4	+16.8	+17.6

SurfaceArrhenius(A=(1.322e+18,'cm^2/(mol*s)'), n=1.589, Ea=(66.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")

H298 (kcal/mol) = -55.70
S298 (cal/mol*K) = 0.58
G298 (kcal/mol) = -55.87

! Template reaction: Surface_Dissociation_vdW ! Flux pairs: ONONO(207), NO2_X(28); ONONO(207), NO_X(14); ! From training reaction 29 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+ONONO(207)=NO_X(14)+NO2_X(28) 1.322000e+18 1.589 15.913

1481.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.2	+12.4	+13.5	+14.0

SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-N=R;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -37.69
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = -39.48

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-N=R;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ONONO(207)+HX(18)=NO2_X(28)+NHO_X(15) 4.000000e+19 0.000 14.575

1482.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.7	+6.9	+10.1	+11.7

SurfaceArrhenius(A=(9.5017e+16,'m^2/(mol*s)'), n=-0.145627, Ea=(185.074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;O*] for rate rule [HNO;O*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 44.23
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = 43.35

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2_X(28), SX(208); NHO_X(15), SX(208); ! Estimated using template [O;O*] for rate rule [HNO;O*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW NO2_X(28)+NHO_X(15)=X(1)+SX(208) 9.501698e+20 -0.146 44.234

1483.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.5	-3.4	+1.9	+4.6

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(305.687,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 304.0 to 305.7 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 72.67
S298 (cal/mol*K) = -12.66
G298 (kcal/mol) = 76.44

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO2_X(28), SX(209); NHO_X(15), SX(209); ! Estimated using template [N;Adsorbate1] for rate rule [ONR;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 304.0 to 305.7 kJ/mol to match endothermicity of reaction. NO2_X(28)+NHO_X(15)=X(1)+SX(209) 1.007683e+16 0.178 73.061

1484.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.6	+12.9	+14.0	+14.6

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(63.6736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 62.7 to 63.7 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 15.00
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = 15.88

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 62.7 to 63.7 kJ/mol to match endothermicity of reaction. NO2_X(28)+NHO_X(15)=O_X(9)+SX(197) 1.814000e+20 0.000 15.218

1485.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.5	+11.5	+12.5

H298 (kcal/mol) = 24.08
S298 (cal/mol*K) = -15.44
G298 (kcal/mol) = 28.68

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONR;*O-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW NO2_X(28)+NHO_X(15)=O_X(9)+SX(198) 1.075000e+19 0.097 26.500

1487.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+12.1	+13.2	+13.7

SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -62.14
S298 (cal/mol*K) = 12.95
G298 (kcal/mol) = -66.00

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(18)+ONOOH(204)=NO2_X(28)+H2O_X(16) 2.000000e+19 0.000 14.575

1488.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.1	+12.9	+13.8	+14.2

SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(52.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-N=R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 12.15
G298 (kcal/mol) = -37.87

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-N=R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O_X(9)+ONONO(207)=NO2_X(28)+NO2_X(28) 4.030000e+19 0.000 12.596

1489.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.4	+14.6	+15.3	+15.7

SurfaceArrhenius(A=(1.69e+20,'cm^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;*NH2] for rate rule [H-H;*NH2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -23.11
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = -19.17

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*NH2] for rate rule [H-H;*NH2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW H2X(210)+NH2_X(10)=HX(18)+NH3_X(8) 1.690000e+20 0.156 9.686

1490.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+11.4	+13.0	+13.9

SurfaceArrhenius(A=(1.44095e+13,'m^2/(mol*s)'), n=0.894608, Ea=(85.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=NH] for rate rule [H-H;*=NH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -11.45
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -5.47

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=NH] for rate rule [H-H;*=NH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW NH_X(12)+H2X(210)=HX(18)+NH2_X(10) 1.440955e+17 0.895 20.407

1491.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.3	+12.7	+13.9	+14.5

SurfaceArrhenius(A=(5.1449e+14,'m^2/(mol*s)'), n=0.427897, Ea=(63.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=O] for rate rule [H-H;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -8.71
S298 (cal/mol*K) = -16.92
G298 (kcal/mol) = -3.67

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=O] for rate rule [H-H;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O_X(9)+H2X(210)=HX(18)+OH_X(11) 5.144901e+18 0.428 15.134

1492.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.4	+11.3	+12.3

SurfaceArrhenius(A=(1.18106e+13,'m^2/(mol*s)'), n=0.618666, Ea=(106.039,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*#N] for rate rule [H-H;*#N] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -17.14
S298 (cal/mol*K) = -22.08
G298 (kcal/mol) = -10.56

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*#N] for rate rule [H-H;*#N] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N_X(13)+H2X(210)=HX(18)+NH_X(12) 1.181061e+17 0.619 25.344

1494.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+15.5	+16.1	+16.4

SurfaceArrhenius(A=(1.5388e+17,'m^2/(mol*s)'), n=0.052, Ea=(36.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [N-H;Abstracting] Euclidian distance = 0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -6.53
S298 (cal/mol*K) = 15.93
G298 (kcal/mol) = -11.27

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using an average for rate rule [N-H;Abstracting] ! Euclidian distance = 0 ! family: Surface_Abstraction_Single_vdW HX(18)+NHO_X(15)=NO_X(14)+H2X(210) 1.538800e+21 0.052 8.610

1495.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.2	+10.8	+11.4	+11.7

SurfaceArrhenius(A=(7.25776e+11,'m^2/(mol*s)'), n=0.171837, Ea=(29.6682,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [HNO;H*] Euclidian distance = 3.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 5.64
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = 4.29

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), H2NOX(176); NHO_X(15), H2NOX(176); ! Estimated using template [O;H*] for rate rule [HNO;H*] ! Euclidian distance = 3.0 ! family: Surface_Addition_Single_vdW HX(18)+NHO_X(15)=X(1)+H2NOX(176) 7.257756e+15 0.172 7.091

1496.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;H*] for rate rule [ONR;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = -1.07
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = 0.60

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), H2NOX(187); NHO_X(15), H2NOX(187); ! Estimated using template [N;H*] for rate rule [ONR;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW HX(18)+NHO_X(15)=X(1)+H2NOX(187) 1.007683e+16 0.178 59.585

1497.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+8.9	+11.1	+12.2

SurfaceArrhenius(A=(4e+19,'cm^2/(mol*s)'), n=0, Ea=(128.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for H2O;Abstracting Exact match found for rate rule [H2O;Abstracting] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = 30.76
S298 (cal/mol*K) = 8.53
G298 (kcal/mol) = 28.22

! Template reaction: Surface_Abstraction_Single_vdW ! From training reaction 12 used for H2O;Abstracting ! Exact match found for rate rule [H2O;Abstracting] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW HX(18)+H2O_X(16)=OH_X(11)+H2X(210) 4.000000e+19 0.000 30.757

1500.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.7	+11.6	+13.3	+14.1

SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(94.5309,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 93.9 to 94.5 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 22.45
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = 24.94

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 93.9 to 94.5 kJ/mol to match endothermicity of reaction. N2O_X(51)+NH2_X(10)=NH_X(12)+HN2OX(211) 3.628000e+20 0.000 22.593

1501.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+12.1	+13.5	+14.1

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -14.54
S298 (cal/mol*K) = -18.42
G298 (kcal/mol) = -9.05

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(51)+NH2_X(10)=NH_X(12)+HN2OX(212) 8.831874e+19 0.049 18.093

1502.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+12.1	+13.5	+14.1

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -4.82
S298 (cal/mol*K) = -22.90
G298 (kcal/mol) = 2.01

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(51)+NH2_X(10)=NH_X(12)+HN2OX(213) 8.831874e+19 0.049 18.093

1503.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+11.5	+13.1	+13.8

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(87.3603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 84.9 to 87.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 20.30
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 26.96

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 84.9 to 87.4 kJ/mol to match endothermicity of reaction. N2O_X(51)+NH2_X(10)=NH_X(12)+HN2OX(214) 8.831874e+19 0.049 20.880

1504.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+7.0	+9.6	+10.8

SurfaceArrhenius(A=(4.149e+15,'m^2/(mol*s)'), n=-0.291254, Ea=(147.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;HO*] for rate rule [O=N;HO*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 145.4 to 147.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 34.76
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = 37.08

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(215); N2O_X(51), SX(215); ! Estimated using template [O;HO*] for rate rule [O=N;HO*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 145.4 to 147.3 kJ/mol to match endothermicity of reaction. N2O_X(51)+OH_X(11)=X(1)+SX(215) 4.149001e+19 -0.291 35.208

1505.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+7.7	+10.0	+11.1

SurfaceArrhenius(A=(4.149e+15,'m^2/(mol*s)'), n=-0.291254, Ea=(134.356,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;HO*] for rate rule [N=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 131.5 to 134.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 31.43
S298 (cal/mol*K) = -20.31
G298 (kcal/mol) = 37.49

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(216); N2O_X(51), SX(216); ! Estimated using template [AdsorbateVdW;HO*] for rate rule [N=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 131.5 to 134.4 kJ/mol to match endothermicity of reaction. N2O_X(51)+OH_X(11)=X(1)+SX(216) 4.149001e+19 -0.291 32.112

1506.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+11.9	+13.3	+14.1

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(84.3224,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*O-R] Euclidian distance = 1.4142135623730951 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.4 to 84.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 19.70
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 23.15

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*O-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.4 to 84.3 kJ/mol to match endothermicity of reaction. N2O_X(51)+OH_X(11)=O_X(9)+HN2OX(211) 1.814000e+20 0.000 20.154

1507.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.5	+11.5	+12.5

SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N=O;*O-R] Euclidian distance = 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -17.29
S298 (cal/mol*K) = -21.61
G298 (kcal/mol) = -10.85

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N=O;*O-R] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(51)+OH_X(11)=O_X(9)+HN2OX(212) 1.075000e+19 0.097 26.500

1508.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.7	+6.5	+8.9	+10.0

SurfaceArrhenius(A=(6.46597e+13,'m^2/(mol*s)'), n=-0.0568111, Ea=(137.224,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;HO*] + [NN;Adsorbate1] for rate rule [NN;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 18.55
S298 (cal/mol*K) = -22.51
G298 (kcal/mol) = 25.26

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(217); N2O_X(51), SX(217); ! Estimated using average of templates [AdsorbateVdW;HO*] + [NN;Adsorbate1] for rate rule [NN;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW N2O_X(51)+OH_X(11)=X(1)+SX(217) 6.465970e+17 -0.057 32.797

1509.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+6.3	+8.8	+10.0

SurfaceArrhenius(A=(6.46597e+13,'m^2/(mol*s)'), n=-0.0568111, Ea=(140.142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;HO*] + [NN;Adsorbate1] for rate rule [NN;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 137.2 to 140.1 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 32.61
S298 (cal/mol*K) = -21.78
G298 (kcal/mol) = 39.10

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(218); N2O_X(51), SX(218); ! Estimated using average of templates [AdsorbateVdW;HO*] + [NN;Adsorbate1] for rate rule [NN;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 137.2 to 140.1 kJ/mol to match endothermicity of reaction. N2O_X(51)+OH_X(11)=X(1)+SX(218) 6.465970e+17 -0.057 33.495

1510.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.5	+11.5	+12.5

SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [NN;*O-R] Euclidian distance = 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -7.56
S298 (cal/mol*K) = -26.08
G298 (kcal/mol) = 0.21

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [NN;*O-R] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(51)+OH_X(11)=O_X(9)+HN2OX(213) 1.075000e+19 0.097 26.500

1511.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.5	+11.5	+12.5

SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [NN;*O-R] Euclidian distance = 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 17.55
S298 (cal/mol*K) = -25.54
G298 (kcal/mol) = 25.17

1512.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.0	+10.1	+12.2	+13.2

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(117.716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] Euclidian distance = 1.4142135623730951 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 28.13
S298 (cal/mol*K) = -6.39
G298 (kcal/mol) = 30.04

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(51)+NH_X(12)=N_X(13)+HN2OX(211) 1.814000e+20 0.000 28.135

1513.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+11.8	+13.2	+13.8

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = -8.85
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = -3.96

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(51)+NH_X(12)=N_X(13)+HN2OX(212) 4.415937e+19 0.049 18.093

1514.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+11.8	+13.2	+13.8

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = -20.92
G298 (kcal/mol) = 7.10

1515.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+10.0	+12.0	+12.9

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(110.418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 108.7 to 110.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 25.98
S298 (cal/mol*K) = -20.38
G298 (kcal/mol) = 32.06

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 108.7 to 110.4 kJ/mol to match endothermicity of reaction. N2O_X(51)+NH_X(12)=N_X(13)+HN2OX(214) 4.415937e+19 0.049 26.391

1516.

⇔

Surface_Dissociation_Double_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.0	+15.6	+16.9	+17.6

SurfaceArrhenius(A=(9.12e+19,'cm^2/(mol*s)'), n=1.004, Ea=(63657,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 4 X_4 + N2OX <=> O* + N2X in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [ON;VacantSite] family: Surface_Dissociation_Double_vdW metal: None facet: None site: None""")

H298 (kcal/mol) = -6.28
S298 (cal/mol*K) = -19.38
G298 (kcal/mol) = -0.51

! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: N2O_X(51), O_X(9); N2O_X(51), N2X(219); ! Matched reaction 4 X_4 + N2OX <=> O* + N2X in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [ON;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None ! facet: None ! site: None X(1)+N2O_X(51)=O_X(9)+N2X(219) 9.120000e+19 1.004 15.214

1517.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+7.4	+9.1	+10.0

SurfaceArrhenius(A=(7.25776e+11,'m^2/(mol*s)'), n=0.171837, Ea=(94.816,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [O=N;H*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 94.0 to 94.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 22.47
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = 24.60

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), HN2OX(211); N2O_X(51), HN2OX(211); ! Estimated using template [O;H*] for rate rule [O=N;H*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 94.0 to 94.8 kJ/mol to match endothermicity of reaction. N2O_X(51)+HX(18)=X(1)+HN2OX(211) 7.257756e+15 0.172 22.662

1518.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;H*] for rate rule [N=O;H*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = -17.19
G298 (kcal/mol) = -9.39

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), HN2OX(212); N2O_X(51), HN2OX(212); ! Estimated using template [N;H*] for rate rule [N=O;H*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW N2O_X(51)+HX(18)=X(1)+HN2OX(212) 1.007683e+16 0.178 59.585

1519.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [NN;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = -4.79
S298 (cal/mol*K) = -21.67
G298 (kcal/mol) = 1.67

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), HN2OX(213); N2O_X(51), HN2OX(213); ! Estimated using an average for rate rule [NN;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW N2O_X(51)+HX(18)=X(1)+HN2OX(213) 1.007683e+16 0.178 59.585

1520.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [NN;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 20.32
S298 (cal/mol*K) = -21.13
G298 (kcal/mol) = 26.62

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), HN2OX(214); N2O_X(51), HN2OX(214); ! Estimated using an average for rate rule [NN;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW N2O_X(51)+HX(18)=X(1)+HN2OX(214) 1.007683e+16 0.178 59.585

1521.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+9.6	+12.1	+13.3

SurfaceArrhenius(A=(1.58925e+13,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 43 used for N-R;*=N Exact match found for rate rule [N-R;*=N] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -16.91
G298 (kcal/mol) = 10.42

! Template reaction: Surface_Abstraction_vdW ! From training reaction 43 used for N-R;*=N ! Exact match found for rate rule [N-R;*=N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW N2O_X(48)+NH3_X(8)=HN2OX(194)+NH2_X(10) 1.589252e+17 1.055 30.787

1522.

⇔

Surface_Dissociation_Double_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+17.9	+17.0	+16.7	+16.6

SurfaceArrhenius(A=(5.96463e+14,'m^2/(mol*s)'), n=0.398145, Ea=(-19.7892,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 6 used for ONR;VacantSite Exact match found for rate rule [ONR;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")

H298 (kcal/mol) = -33.03
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -32.02

! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: N2O2X(196), N2O_X(48); N2O2X(196), O_X(9); ! From training reaction 6 used for ONR;VacantSite ! Exact match found for rate rule [ONR;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+N2O2X(196)=O_X(9)+N2O_X(48) 5.964625e+18 0.398 -4.730

1523.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.2	+13.3	+14.6	+15.3

SurfaceArrhenius(A=(2.22e+21,'cm^2/(mol*s)'), n=0, Ea=(78.1569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;*-N-H] for rate rule [N=*;*-N-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")

H298 (kcal/mol) = -6.28
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -3.28

! Template reaction: Surface_Abstraction ! Flux pairs: NH2_X(10), NH_X(12); N2O_X(48), HN2OX(194); ! Estimated using template [Abstracting;*-N-H] for rate rule [N=*;*-N-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction N2O_X(48)+NH2_X(10)=NH_X(12)+HN2OX(194) 2.220000e+21 0.000 18.680

1524.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+8.9	+11.0	+12.1

SurfaceArrhenius(A=(3.17675e+14,'m^2/(mol*s)'), n=0.208794, Ea=(118.607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*#N] for rate rule [N-N;*#N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -7.82
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -6.05

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*#N] for rate rule [N-N;*#N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW N_X(13)+NH2NO(181)=N2O_X(48)+NH2_X(10) 3.176748e+18 0.209 28.348

1525.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+13.0	+14.3	+15.0

SurfaceArrhenius(A=(1.11e+21,'cm^2/(mol*s)'), n=0, Ea=(78.1569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 6 used for O;*-N-H Exact match found for rate rule [O;*-N-H] Euclidian distance = 0 family: Surface_Abstraction""")

H298 (kcal/mol) = 9.02
S298 (cal/mol*K) = 13.22
G298 (kcal/mol) = 5.08

! Template reaction: Surface_Abstraction ! Flux pairs: O_X(9), OH_X(11); HN2OX(194), N2O_X(48); ! From training reaction 6 used for O;*-N-H ! Exact match found for rate rule [O;*-N-H] ! Euclidian distance = 0 ! family: Surface_Abstraction O_X(9)+HN2OX(194)=N2O_X(48)+OH_X(11) 1.110000e+21 0.000 18.680

1527.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -17.09
S298 (cal/mol*K) = 9.65
G298 (kcal/mol) = -19.97

! Template reaction: Surface_Dissociation ! Flux pairs: SX(220), OH_X(11); SX(220), N2O_X(48); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(220)=N2O_X(48)+OH_X(11) 1.340000e+17 1.942 29.058

1528.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-N] Euclidian distance = 3.605551275463989 family: Surface_Abstraction""")

H298 (kcal/mol) = 0.59
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -1.81

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), N2O_X(48); HN2OX(194), NH_X(12); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-N] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction N_X(13)+HN2OX(194)=N2O_X(48)+NH_X(12) 3.534912e+21 -0.017 14.114 DUPLICATE

1529.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

H298 (kcal/mol) = 0.59
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -1.81

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), NH_X(12); HN2OX(194), N2O_X(48); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-N] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction N_X(13)+HN2OX(194)=N2O_X(48)+NH_X(12) 3.534912e+21 -0.017 14.114 DUPLICATE

1530.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+9.2	+11.3	+12.4

SurfaceArrhenius(A=(6.3535e+14,'m^2/(mol*s)'), n=0.208794, Ea=(118.607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*#N] for rate rule [N-N;*#N] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -34.76
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -34.59

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*#N] for rate rule [N-N;*#N] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N_X(13)+N2O2X(196)=NO_X(14)+N2O_X(48) 6.353496e+18 0.209 28.348

1531.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+9.2	+11.6	+12.8

SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 43 used for N-R;*=N Exact match found for rate rule [N-R;*=N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -24.26
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = -20.02

! Template reaction: Surface_Abstraction_vdW ! From training reaction 43 used for N-R;*=N ! Exact match found for rate rule [N-R;*=N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N2O_X(48)+NHO_X(15)=NO_X(14)+HN2OX(194) 5.297507e+16 1.055 30.787

1532.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.0	+14.1	+14.8	+15.2

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 6.90
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = 6.84

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(48)+NHO_X(15)=N_X(13)+SX(197) 1.814000e+20 0.000 9.685

1533.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+11.8	+13.2	+13.8

H298 (kcal/mol) = 15.99
S298 (cal/mol*K) = -12.26
G298 (kcal/mol) = 19.64

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW N2O_X(48)+NHO_X(15)=N_X(13)+SX(198) 4.415937e+19 0.049 18.093

1534.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+11.2	+12.7	+13.5

SurfaceArrhenius(A=(2.49624e+12,'m^2/(mol*s)'), n=0.968861, Ea=(79.0883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-R;*=N] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 13.03
S298 (cal/mol*K) = -21.61
G298 (kcal/mol) = 19.47

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*=N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N2O_X(48)+H2O_X(16)=OH_X(11)+HN2OX(194) 2.496243e+16 0.969 18.903

1535.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+7.8	+10.6	+12.1

SurfaceArrhenius(A=(7.25014e+12,'m^2/(mol*s)'), n=0.972954, Ea=(153.327,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=N] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 152.2 to 153.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 36.37
S298 (cal/mol*K) = -22.46
G298 (kcal/mol) = 43.06

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=N] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 152.2 to 153.3 kJ/mol to match endothermicity of reaction. N2O_X(48)+H2O_X(16)=HX(18)+SX(220) 7.250137e+16 0.973 36.646

1536.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+9.5	+11.4	+12.3

SurfaceArrhenius(A=(2.19549e+11,'m^2/(mol*s)'), n=1.02854, Ea=(93.4698,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*#N] for rate rule [O-N=R;*#N] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -26.16
S298 (cal/mol*K) = 8.97
G298 (kcal/mol) = -28.83

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*#N] for rate rule [O-N=R;*#N] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N_X(13)+ONONO(207)=NO2_X(28)+N2O_X(48) 2.195493e+15 1.029 22.340

1537.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = 6.25
S298 (cal/mol*K) = 8.81
G298 (kcal/mol) = 3.63

! Template reaction: Surface_Dissociation ! Flux pairs: HN2OX(194), HX(18); HN2OX(194), N2O_X(48); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HN2OX(194)=N2O_X(48)+HX(18) 1.340000e+17 1.942 29.058

1541.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+10.9	+12.8	+13.7

SurfaceArrhenius(A=(3.36667e+20,'cm^2/(mol*s)'), n=0, Ea=(107.961,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*=O] for rate rule [N-O;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = 25.32

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=O] for rate rule [N-O;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O_X(9)+HONO(190)=NO_X(14)+HO2X(183) 3.366667e+20 0.000 25.803

1542.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.6	+2.1	+6.7	+9.0

SurfaceArrhenius(A=(2.57245e+14,'m^2/(mol*s)'), n=0.427897, Ea=(260.444,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 62.25
S298 (cal/mol*K) = 12.39
G298 (kcal/mol) = 58.56

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O_X(9)+HONO(190)=NO3X(201)+HX(18) 2.572451e+18 0.428 62.248

1543.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+14.3	+16.1	+16.6	+16.9

SurfaceArrhenius(A=(6.56667e+21,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -22.20
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = -19.33

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW OH_X(11)+NH2NO(181)=HONO(190)+NH2_X(10) 6.566667e+21 0.000 8.072

1544.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.1	+14.3	+15.0	+15.4

SurfaceArrhenius(A=(8.45e+15,'m^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;*N] for rate rule [N-O;*N=O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -2.72
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -0.86

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*N] for rate rule [N-O;*N=O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW NO_X(14)+H3NOX(178)=HONO(190)+NH2_X(10) 8.450000e+19 0.156 9.686

1545.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.3	+15.3	+15.9	+16.2

SurfaceArrhenius(A=(9.48698e+16,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -55.00
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -51.52

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW HX(18)+SX(200)=HONO(190)+NH2_X(10) 9.486980e+20 0.069 8.789

1546.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+8.8	+10.9	+11.9

SurfaceArrhenius(A=(8.81661e+14,'m^2/(mol*s)'), n=0.0278296, Ea=(119.571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 28.58
S298 (cal/mol*K) = 11.52
G298 (kcal/mol) = 25.14

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(10), SX(221); HONO(190), SX(221); ! Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW HONO(190)+NH2_X(10)=X(1)+SX(221) 8.816607e+18 0.028 28.578

1547.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 47.67
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = 48.33

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NH2_X(10), SX(222); HONO(190), SX(222); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW HONO(190)+NH2_X(10)=X(1)+SX(222) 1.007683e+16 0.178 59.585

1548.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.3	+14.4	+15.1	+15.5

SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 7.98
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = 6.51

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HONO(190)+NH2_X(10)=NH_X(12)+SX(191) 3.628000e+20 0.000 9.685

1549.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.2	+12.1	+13.5	+14.1

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 4.24
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = 6.63

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HONO(190)+NH2_X(10)=NH_X(12)+SX(223) 8.831874e+19 0.049 18.093

1550.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.8	+13.5	+14.4	+14.8

SurfaceArrhenius(A=(8.22192e+15,'m^2/(mol*s)'), n=0.078, Ea=(50.7539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Donating;*N] + [O-R;Abstracting] for rate rule [HO-OH;*N=O] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -10.06

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using average of templates [Donating;*N] + [O-R;Abstracting] for rate rule [HO-OH;*N=O] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO_X(14)+H2O2X(188)=OH_X(11)+HONO(190) 8.221922e+19 0.078 12.130

1551.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+12.1	+13.2	+13.7

H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -45.70

1552.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+9.4	+11.1	+12.0

SurfaceArrhenius(A=(4.149e+15,'m^2/(mol*s)'), n=-0.291254, Ea=(101.87,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;HO*] for rate rule [HONO;HO*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW Ea raised from 99.7 to 101.9 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 23.82
S298 (cal/mol*K) = 8.21
G298 (kcal/mol) = 21.38

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(224); HONO(190), SX(224); ! Estimated using template [O;HO*] for rate rule [HONO;HO*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 99.7 to 101.9 kJ/mol to match endothermicity of reaction. OH_X(11)+HONO(190)=X(1)+SX(224) 4.149001e+19 -0.291 24.347

1553.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;HO*] Euclidian distance = 4.47213595499958 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = 49.08

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), SX(225); HONO(190), SX(225); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;HO*] ! Euclidian distance = 4.47213595499958 ! family: Surface_Addition_Single_vdW OH_X(11)+HONO(190)=X(1)+SX(225) 1.007683e+16 0.178 59.585

1554.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.0	+14.1	+14.8	+15.2

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 5.23
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = 4.72

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW OH_X(11)+HONO(190)=O_X(9)+SX(191) 1.814000e+20 0.000 9.685

1555.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+9.5	+11.5	+12.5

SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(110.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 1.50
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = 4.84

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW OH_X(11)+HONO(190)=O_X(9)+SX(223) 1.075000e+19 0.097 26.500

1556.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+10.9	+12.4	+13.2

SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(79.0883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=NH] for rate rule [O-N=R;*=NH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 13.79
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = 15.10

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=NH] for rate rule [O-N=R;*=NH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW NH_X(12)+HONO(190)=OH_X(11)+HN2OX(194) 1.248121e+16 0.969 18.903

1557.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+11.3	+13.0	+13.9

SurfaceArrhenius(A=(4.15895e+13,'m^2/(mol*s)'), n=0.820356, Ea=(91.6797,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=NH] for rate rule [N-O;*=NH] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 2.95
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 4.65

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=NH] for rate rule [N-O;*=NH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW NH_X(12)+HONO(190)=NO_X(14)+H2NOX(187) 4.158951e+17 0.820 21.912

1558.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.5	+4.6	+8.4	+10.4

SurfaceArrhenius(A=(7.20477e+12,'m^2/(mol*s)'), n=0.894608, Ea=(208.879,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=NH] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 207.3 to 208.9 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 49.54
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 50.73

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=NH] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 207.3 to 208.9 kJ/mol to match endothermicity of reaction. NH_X(12)+HONO(190)=HX(18)+SX(198) 7.204773e+16 0.895 49.923

1559.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.3	+13.3	+14.3	+14.8

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(57.2129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 57.2 to 57.2 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 13.66
S298 (cal/mol*K) = 6.90
G298 (kcal/mol) = 11.61

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 57.2 to 57.2 kJ/mol to match endothermicity of reaction. NH_X(12)+HONO(190)=N_X(13)+SX(191) 1.814000e+20 0.000 13.674

1560.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+11.8	+13.2	+13.8

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = 11.73

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Adsorption_Abstraction_vdW NH_X(12)+HONO(190)=N_X(13)+SX(223) 4.415937e+19 0.049 18.093

1562.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+7.2	+9.8	+11.1

SurfaceArrhenius(A=(5.90531e+12,'m^2/(mol*s)'), n=0.618666, Ea=(142.571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*#N] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 140.7 to 142.6 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 33.62
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 32.25

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*#N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 140.7 to 142.6 kJ/mol to match endothermicity of reaction. N_X(13)+HONO(190)=N2O2X(205)+HX(18) 5.905306e+16 0.619 34.075

1563.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+14.6	+16.4	+16.9	+17.2

SurfaceArrhenius(A=(1.31333e+22,'cm^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -49.14
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -47.88

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;*O-H] for rate rule [N-N;*O-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW N2O2X(196)+OH_X(11)=NO_X(14)+HONO(190) 1.313333e+22 0.000 8.072

1564.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.6	+15.6	+16.2	+16.5

SurfaceArrhenius(A=(1.8974e+17,'m^2/(mol*s)'), n=0.0693333, Ea=(36.7735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -59.22
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -58.66

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [N-R;Abstracting] for rate rule [N-O;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ONONO(207)+HX(18)=NO_X(14)+HONO(190) 1.897396e+21 0.069 8.789

1565.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.5	+3.3	+7.2	+9.2

SurfaceArrhenius(A=(8.81661e+14,'m^2/(mol*s)'), n=0.0278296, Ea=(224.766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW Ea raised from 221.2 to 224.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = 51.10

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(14), SX(226); HONO(190), SX(226); ! Estimated using template [O;Adsorbate1] for rate rule [HONO;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW ! Ea raised from 221.2 to 224.8 kJ/mol to match endothermicity of reaction. NO_X(14)+HONO(190)=X(1)+SX(226) 8.816607e+18 0.028 53.720

1566.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] Euclidian distance = 4.123105625617661 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 56.88
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = 57.79

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: NO_X(14), SX(227); HONO(190), SX(227); ! Estimated using template [N;Adsorbate1] for rate rule [ONOH;N*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Addition_Single_vdW NO_X(14)+HONO(190)=X(1)+SX(227) 1.007683e+16 0.178 59.585

1569.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.2	+12.4	+13.5	+14.0

SurfaceArrhenius(A=(4e+15,'m^2/(mol*s)'), n=0, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;Abstracting] for rate rule [O-N=R;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -40.54
S298 (cal/mol*K) = 5.29
G298 (kcal/mol) = -42.12

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [O-R;Abstracting] for rate rule [O-N=R;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ONONO(207)+OH_X(11)=NO2_X(28)+HONO(190) 4.000000e+19 0.000 14.575

1570.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.1	+14.3	+15.0	+15.4

SurfaceArrhenius(A=(8.45e+15,'m^2/(mol*s)'), n=0.156, Ea=(40.526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Donating;*N] for rate rule [O-O;*N=O] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -27.70
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = -29.15

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*N] for rate rule [O-O;*N=O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW NO_X(14)+ONOOH(204)=NO2_X(28)+HONO(190) 8.450000e+19 0.156 9.686

1571.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+9.1	+11.5	+12.7

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(136.185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 131.4 to 136.2 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 31.41
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = 33.10

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*O-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 131.4 to 136.2 kJ/mol to match endothermicity of reaction. NO2_X(28)+HONO(190)=O_X(9)+SX(226) 1.814000e+20 0.000 32.549

1572.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+7.4	+10.1	+11.4

SurfaceArrhenius(A=(1.075e+19,'cm^2/(mol*s)'), n=0.097, Ea=(151.692,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] Euclidian distance = 5.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 148.3 to 151.7 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 35.43
S298 (cal/mol*K) = -14.62
G298 (kcal/mol) = 39.79

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [ONOH;*O-R] ! Euclidian distance = 5.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 148.3 to 151.7 kJ/mol to match endothermicity of reaction. NO2_X(28)+HONO(190)=O_X(9)+SX(227) 1.075000e+19 0.097 36.255

1573.

⇔

Surface_Abstraction_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+14.6	+16.4	+16.9	+17.2

SurfaceArrhenius(A=(1.31333e+18,'m^2/(mol*s)'), n=0, Ea=(33.7715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Donating;*O] for rate rule [H-H;*O-N] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")

H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -7.92

! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;*O] for rate rule [H-H;*O-N] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW NO2_X(28)+H2X(210)=HX(18)+HONO(190) 1.313333e+22 0.000 8.072

1574.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.7	+10.6	+11.2	+11.5

SurfaceArrhenius(A=(7.25776e+11,'m^2/(mol*s)'), n=0.171837, Ea=(34.44,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;H*] for rate rule [HONO;H*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW Ea raised from 33.5 to 34.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 8.00
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 6.17

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), SX(191); HONO(190), SX(191); ! Estimated using template [O;H*] for rate rule [HONO;H*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 33.5 to 34.4 kJ/mol to match endothermicity of reaction. HX(18)+HONO(190)=X(1)+SX(191) 7.257756e+15 0.172 8.231

1575.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+3.9	+6.1

SurfaceArrhenius(A=(1.00768e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N;H*] for rate rule [ONOH;H*] Euclidian distance = 4.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 4.27
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = 6.29

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(18), SX(223); HONO(190), SX(223); ! Estimated using template [N;H*] for rate rule [ONOH;H*] ! Euclidian distance = 4.0 ! family: Surface_Addition_Single_vdW HX(18)+HONO(190)=X(1)+SX(223) 1.007683e+16 0.178 59.585

1576.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+10.9	+12.4	+13.2

SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(79.0883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-R;*=N] Euclidian distance = 0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -2.73
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -0.83

! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*=N] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW N2O_X(48)+HONO(190)=NO2_X(28)+HN2OX(194) 1.248121e+16 0.969 18.903

1577.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+9.2	+11.6	+12.8

SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-O;*=N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 1.93
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = 6.21

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-O;*=N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW N2O_X(48)+HONO(190)=NO_X(14)+SX(220) 5.297507e+16 1.055 30.787

1578.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+11.0	+12.7	+13.6

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(100.887,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 97.6 to 100.9 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 23.32
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = 24.06

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 97.6 to 100.9 kJ/mol to match endothermicity of reaction. N2O_X(48)+HONO(190)=N_X(13)+SX(226) 1.814000e+20 0.000 24.112

1579.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.6	+9.7	+11.7	+12.8

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(116.394,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 family: Surface_Adsorption_Abstraction_vdW Ea raised from 114.4 to 116.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 27.34
S298 (cal/mol*K) = -11.44
G298 (kcal/mol) = 30.75

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 114.4 to 116.4 kJ/mol to match endothermicity of reaction. N2O_X(48)+HONO(190)=N_X(13)+SX(227) 4.415937e+19 0.049 27.819

1580.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+9.6	+12.1	+13.3

SurfaceArrhenius(A=(1.58925e+13,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-R;*=NOH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 15.95
S298 (cal/mol*K) = -9.02
G298 (kcal/mol) = 18.63

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-R;*=NOH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HNOX(189)+NH3_X(8)=NH2_X(10)+H2NOX(187) 1.589252e+17 1.055 30.787

1581.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+10.6	+12.6	+13.6

SurfaceArrhenius(A=(1.08752e+13,'m^2/(mol*s)'), n=0.972954, Ea=(101.895,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 101.6 to 101.9 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 24.29
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = 26.57

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 101.6 to 101.9 kJ/mol to match endothermicity of reaction. HNOX(189)+NH3_X(8)=HX(18)+SX(228) 1.087521e+17 0.973 24.354

1582.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*O-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")

H298 (kcal/mol) = -32.83
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -30.70

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), HNOX(189); HO2X(183), O_X(9); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*O-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction N_X(13)+HO2X(183)=O_X(9)+HNOX(189) 3.534912e+21 -0.017 14.114

1583.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+13.0	+14.3	+15.0

SurfaceArrhenius(A=(1.11e+21,'cm^2/(mol*s)'), n=0, Ea=(78.1569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Abstracting;*-N-H] for rate rule [R-N=*;*-N-H] Euclidian distance = 3.0 family: Surface_Abstraction""")

H298 (kcal/mol) = -4.29
S298 (cal/mol*K) = 2.16
G298 (kcal/mol) = -4.93

! Template reaction: Surface_Abstraction ! Flux pairs: NH_X(12), NH2_X(10); H2NOX(187), HNOX(189); ! Estimated using template [Abstracting;*-N-H] for rate rule [R-N=*;*-N-H] ! Euclidian distance = 3.0 ! family: Surface_Abstraction NH_X(12)+H2NOX(187)=HNOX(189)+NH2_X(10) 1.110000e+21 0.000 18.680

1584.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+8.9	+11.0	+12.1

SurfaceArrhenius(A=(3.17675e+14,'m^2/(mol*s)'), n=0.208794, Ea=(118.607,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*#N] for rate rule [N-O;*#N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -9.75
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -6.24

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*#N] for rate rule [N-O;*#N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW N_X(13)+H3NOX(178)=HNOX(189)+NH2_X(10) 3.176748e+18 0.209 28.348

1585.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -12.66
S298 (cal/mol*K) = -0.45
G298 (kcal/mol) = -12.53

! Template reaction: Surface_Dissociation ! Flux pairs: SX(228), NH2_X(10); SX(228), HNOX(189); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(228)=HNOX(189)+NH2_X(10) 1.340000e+17 1.942 29.058

1586.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+8.9	+13.0	+14.3	+15.0

H298 (kcal/mol) = -1.54
S298 (cal/mol*K) = 5.34
G298 (kcal/mol) = -3.14

! Template reaction: Surface_Abstraction ! Flux pairs: O_X(9), OH_X(11); H2NOX(187), HNOX(189); ! From training reaction 6 used for O;*-N-H ! Exact match found for rate rule [O;*-N-H] ! Euclidian distance = 0 ! family: Surface_Abstraction O_X(9)+H2NOX(187)=OH_X(11)+HNOX(189) 1.110000e+21 0.000 18.680

1587.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+9.5	+11.4	+12.3

SurfaceArrhenius(A=(2.19549e+11,'m^2/(mol*s)'), n=1.02854, Ea=(93.4698,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*#N] for rate rule [HO-OH;*#N] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -18.85
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -15.44

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*#N] for rate rule [HO-OH;*#N] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW N_X(13)+H2O2X(188)=OH_X(11)+HNOX(189) 2.195493e+15 1.029 22.340

1588.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+12.9	+15.4	+16.7

SurfaceArrhenius(A=(2.68e+17,'cm^2/(mol*s)'), n=1.942, Ea=(121.577,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 49 used for N;VacantSite Exact match found for rate rule [N;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")

H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -7.64

! Template reaction: Surface_Dissociation ! Flux pairs: SX(223), OH_X(11); SX(223), HNOX(189); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(223)=OH_X(11)+HNOX(189) 2.680000e+17 1.942 29.058

1589.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")

H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -10.03

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), HNOX(189); H2NOX(187), NH_X(12); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction N_X(13)+H2NOX(187)=NH_X(12)+HNOX(189) 3.534912e+21 -0.017 14.114 DUPLICATE

1590.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")

H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -10.03

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), NH_X(12); H2NOX(187), HNOX(189); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction N_X(13)+H2NOX(187)=NH_X(12)+HNOX(189) 3.534912e+21 -0.017 14.114 DUPLICATE

1591.

⇔

Surface_Dissociation_Double_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+13.9	+15.1	+15.7

H298 (kcal/mol) = -11.76
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = -8.64

! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HNNOH(229), HNOX(189); HNNOH(229), NH_X(12); ! From training reaction 9 used for AdsorbateVdW;VacantSite ! Exact match found for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+HNNOH(229)=NH_X(12)+HNOX(189) 3.870000e+21 0.000 16.835

1592.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -38.50
S298 (cal/mol*K) = 0.44
G298 (kcal/mol) = -38.63

! Template reaction: Surface_Dissociation ! Flux pairs: SX(220), NO_X(14); SX(220), HNOX(189); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(220)=NO_X(14)+HNOX(189) 1.340000e+17 1.942 29.058

1593.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+9.2	+11.6	+12.8

SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-R;*=NOH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -13.69
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -11.81

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-R;*=NOH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW NHO_X(15)+HNOX(189)=NO_X(14)+H2NOX(187) 5.297507e+16 1.055 30.787

1594.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+10.4	+12.2	+13.2

SurfaceArrhenius(A=(3.62507e+12,'m^2/(mol*s)'), n=0.972954, Ea=(97.7615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 20.50
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = 22.24

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW NHO_X(15)+HNOX(189)=HX(18)+SX(220) 3.625068e+16 0.973 23.366

1595.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+12.0	+14.1	+14.8	+15.2

H298 (kcal/mol) = -2.97
S298 (cal/mol*K) = 6.29
G298 (kcal/mol) = -4.85

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HNO;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NHO_X(15)+HNOX(189)=N_X(13)+SX(191) 1.814000e+20 0.000 9.685

1596.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+8.6	+11.0	+12.2

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(137.056,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 32.76
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = 34.43

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONR;*N-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW NHO_X(15)+HNOX(189)=N_X(13)+SX(192) 4.415937e+19 0.049 32.757

1597.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+10.1	+12.0	+13.0

SurfaceArrhenius(A=(2.49624e+12,'m^2/(mol*s)'), n=0.968861, Ea=(99.4309,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-R;*=NOH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 98.7 to 99.4 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 23.59
S298 (cal/mol*K) = -13.73
G298 (kcal/mol) = 27.68

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-R;*=NOH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 98.7 to 99.4 kJ/mol to match endothermicity of reaction. HNOX(189)+H2O_X(16)=OH_X(11)+H2NOX(187) 2.496243e+16 0.969 23.765

1598.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+10.1	+12.1	+13.2

SurfaceArrhenius(A=(7.25014e+12,'m^2/(mol*s)'), n=0.972954, Ea=(109.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 109.1 to 109.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 26.08
S298 (cal/mol*K) = -15.62
G298 (kcal/mol) = 30.73

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 109.1 to 109.3 kJ/mol to match endothermicity of reaction. HNOX(189)+H2O_X(16)=HX(18)+SX(223) 7.250137e+16 0.973 26.119

1600.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

H298 (kcal/mol) = -17.06
S298 (cal/mol*K) = 12.00
G298 (kcal/mol) = -20.63

! Template reaction: Surface_Abstraction ! Flux pairs: O_X(9), NO2_X(28); SX(220), HNOX(189); ! Estimated using template [O;Donating] for rate rule [O;*N-N] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O_X(9)+SX(220)=NO2_X(28)+HNOX(189) 2.481353e+21 0.000 13.895

1601.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+9.2	+11.1	+12.0

SurfaceArrhenius(A=(1.09775e+11,'m^2/(mol*s)'), n=1.02854, Ea=(93.4698,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*#N] for rate rule [O-O;*#N] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -34.73
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -34.53

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*#N] for rate rule [O-O;*#N] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW N_X(13)+ONOOH(204)=NO2_X(28)+HNOX(189) 1.097746e+15 1.029 22.340

1602.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -40.74
S298 (cal/mol*K) = 6.23
G298 (kcal/mol) = -42.59

! Template reaction: Surface_Dissociation ! Flux pairs: SX(227), NO2_X(28); SX(227), HNOX(189); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(227)=NO2_X(28)+HNOX(189) 1.340000e+17 1.942 29.058

1603.

⇔

Surface_Dissociation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+12.6	+15.1	+16.4

H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -4.59

! Template reaction: Surface_Dissociation ! Flux pairs: H2NOX(187), HX(18); H2NOX(187), HNOX(189); ! From training reaction 49 used for N;VacantSite ! Exact match found for rate rule [N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+H2NOX(187)=HX(18)+HNOX(189) 1.340000e+17 1.942 29.058

1604.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+10.4	+12.4	+13.3

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(112.127,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] Euclidian distance = 1.4142135623730951 family: Surface_Adsorption_Abstraction_vdW Ea raised from 111.4 to 112.1 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 26.63
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = 28.71

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [O=N;*N-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 111.4 to 112.1 kJ/mol to match endothermicity of reaction. N2O_X(51)+HNOX(189)=N_X(13)+SX(215) 1.814000e+20 0.000 26.799

1605.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+10.6	+12.3	+13.2

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(99.17,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 97.5 to 99.2 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 23.30
S298 (cal/mol*K) = -19.49
G298 (kcal/mol) = 29.11

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N=O;*N-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 97.5 to 99.2 kJ/mol to match endothermicity of reaction. N2O_X(51)+HNOX(189)=N_X(13)+SX(216) 4.415937e+19 0.049 23.702

1606.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+11.8	+13.2	+13.8

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(75.6999,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 10.42
S298 (cal/mol*K) = -21.68
G298 (kcal/mol) = 16.89

1607.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.8	+10.3	+12.1	+13.1

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(104.956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 102.4 to 105.0 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 24.48
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 30.73

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [NN;*N-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 102.4 to 105.0 kJ/mol to match endothermicity of reaction. N2O_X(51)+HNOX(189)=N_X(13)+SX(218) 4.415937e+19 0.049 25.085

1608.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")

H298 (kcal/mol) = -8.96
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = -11.59

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), HNOX(189); SX(220), N2O_X(48); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction N_X(13)+SX(220)=N2O_X(48)+HNOX(189) 3.534912e+21 -0.017 14.114 DUPLICATE

1609.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] Euclidian distance = 4.242640687119285 family: Surface_Abstraction""")

H298 (kcal/mol) = -8.96
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = -11.59

! Template reaction: Surface_Abstraction ! Flux pairs: N_X(13), N2O_X(48); SX(220), HNOX(189); ! Estimated using template [Abstracting;Donating] for rate rule [:N#*;*N-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Abstraction N_X(13)+SX(220)=N2O_X(48)+HNOX(189) 3.534912e+21 -0.017 14.114 DUPLICATE

1610.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+9.8	+11.7	+12.7

SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(99.0737,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-N=R;*=NOH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 97.7 to 99.1 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 23.35
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = 24.88

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-N=R;*=NOH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 97.7 to 99.1 kJ/mol to match endothermicity of reaction. HNOX(189)+HONO(190)=OH_X(11)+SX(220) 1.248121e+16 0.969 23.679

1611.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+10.9	+12.4	+13.2

SurfaceArrhenius(A=(1.24812e+12,'m^2/(mol*s)'), n=0.968861, Ea=(79.0883,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=N] for rate rule [O-R;*=NOH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = 7.83
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 7.38

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=N] for rate rule [O-R;*=NOH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW HNOX(189)+HONO(190)=NO2_X(28)+H2NOX(187) 1.248121e+16 0.969 18.903

1612.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+9.2	+11.6	+12.8

SurfaceArrhenius(A=(5.29751e+12,'m^2/(mol*s)'), n=1.05539, Ea=(128.812,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N-R;*=N] for rate rule [N-O;*=NOH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")

H298 (kcal/mol) = -8.36
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -6.11

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [N-R;*=N] for rate rule [N-O;*=NOH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HNOX(189)+HONO(190)=NO_X(14)+SX(223) 5.297507e+16 1.055 30.787

1613.

⇔

Surface_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+5.7	+9.1	+10.9

SurfaceArrhenius(A=(3.62507e+12,'m^2/(mol*s)'), n=0.972954, Ea=(186.813,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 185.2 to 186.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 44.26
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = 45.39

! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=N] for rate rule [AdsorbateVdW;*=NOH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 185.2 to 186.8 kJ/mol to match endothermicity of reaction. HNOX(189)+HONO(190)=HX(18)+SX(227) 3.625068e+16 0.973 44.649

1614.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.3	+12.8	+13.9	+14.5

SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(66.6841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] Euclidian distance = 4.123105625617661 family: Surface_Adsorption_Abstraction_vdW Ea raised from 65.7 to 66.7 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 15.70
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = 13.00

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O;Adsorbate1] for rate rule [HONO;*N-R] ! Euclidian distance = 4.123105625617661 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 65.7 to 66.7 kJ/mol to match endothermicity of reaction. HNOX(189)+HONO(190)=N_X(13)+SX(224) 1.814000e+20 0.000 15.938

1615.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.2	+7.3	+10.1	+11.6

SurfaceArrhenius(A=(4.41594e+15,'m^2/(mol*s)'), n=0.0485, Ea=(162.814,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] Euclidian distance = 5.0990195135927845 family: Surface_Adsorption_Abstraction_vdW Ea raised from 159.6 to 162.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 38.15
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = 40.70

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [ONOH;*N-R] ! Euclidian distance = 5.0990195135927845 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 159.6 to 162.8 kJ/mol to match endothermicity of reaction. HNOX(189)+HONO(190)=N_X(13)+SX(225) 4.415937e+19 0.049 38.914

1616.

⇔

Surface_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.3	+14.4	+15.4	+15.9

SurfaceArrhenius(A=(3.53491e+17,'m^2/(mol*s)'), n=-0.0171111, Ea=(59.0521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [N=*;*=N-OH] Euclidian distance = 4.47213595499958 family: Surface_Abstraction""")

H298 (kcal/mol) = -1.33
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -0.74

! Template reaction: Surface_Abstraction ! Flux pairs: HNOX(189), N_X(13); HNOX(189), SX(223); ! Estimated using template [Abstracting;Donating] for rate rule [N=*;*=N-OH] ! Euclidian distance = 4.47213595499958 ! family: Surface_Abstraction HNOX(189)+HNOX(189)=N_X(13)+SX(223) 3.534912e+21 -0.017 14.114

1617.

⇔

Surface_Dissociation_Double_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.2	+13.9	+15.1	+15.7

H298 (kcal/mol) = -14.66
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -12.48

! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(230), HNOX(189); SX(230), HNOX(189); ! From training reaction 9 used for AdsorbateVdW;VacantSite ! Exact match found for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(230)=HNOX(189)+HNOX(189) 3.870000e+21 0.000 16.835

1618.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+8.8	+11.3	+12.6

SurfaceArrhenius(A=(1.76637e+16,'m^2/(mol*s)'), n=0.0485, Ea=(146.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 145.0 to 146.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 34.67
S298 (cal/mol*K) = -22.65
G298 (kcal/mol) = 41.42

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 145.0 to 146.3 kJ/mol to match endothermicity of reaction. N2X(199)+NH2_X(10)=NH_X(12)+HN2X(231) 1.766375e+20 0.049 34.958

1619.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.3	-0.2	+4.2	+6.4

SurfaceArrhenius(A=(2.01537e+12,'m^2/(mol*s)'), n=0.177632, Ea=(249.305,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [N2;Adsorbate1] for rate rule [N2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")

H298 (kcal/mol) = 34.56
S298 (cal/mol*K) = -23.40
G298 (kcal/mol) = 41.53

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH_X(11), HN2OX(232); N2X(199), HN2OX(232); ! Estimated using template [N2;Adsorbate1] for rate rule [N2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW N2X(199)+OH_X(11)=X(1)+HN2OX(232) 2.015366e+16 0.178 59.585

1620.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+8.5	+10.9	+12.1

SurfaceArrhenius(A=(2.15e+19,'cm^2/(mol*s)'), n=0.097, Ea=(136.055,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 133.6 to 136.1 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 31.92
S298 (cal/mol*K) = -25.83
G298 (kcal/mol) = 39.62

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*O-R] for rate rule [N2;*O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 133.6 to 136.1 kJ/mol to match endothermicity of reaction. N2X(199)+OH_X(11)=O_X(9)+HN2X(231) 2.150000e+19 0.097 32.518

1621.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+7.2	+10.2	+11.7

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(169.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 168.8 to 169.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 40.35
S298 (cal/mol*K) = -20.66
G298 (kcal/mol) = 46.51

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 168.8 to 169.3 kJ/mol to match endothermicity of reaction. N2X(199)+NH_X(12)=N_X(13)+HN2X(231) 8.831874e+19 0.049 40.469

1622.

⇔

Surface_Addition_Single_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+11.0	+13.2	+14.3

SurfaceArrhenius(A=(3.87e+21,'cm^2/(mol*s)'), n=0, Ea=(126402,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 15 X_5 + HN2X <=> N2X + H* in Surface_Addition_Single_vdW/training This reaction matched rate rule [N2;H*] family: Surface_Addition_Single_vdW metal: None facet: None site: None""")

H298 (kcal/mol) = -34.69
S298 (cal/mol*K) = 21.41
G298 (kcal/mol) = -41.07

! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HN2X(231), HX(18); HN2X(231), N2X(199); ! Matched reaction 15 X_5 + HN2X <=> N2X + H* in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [N2;H*] ! family: Surface_Addition_Single_vdW ! metal: None ! facet: None ! site: None X(1)+HN2X(231)=N2X(199)+HX(18) 3.870000e+21 0.000 30.211

1623.

⇔

Surface_Adsorption_Abstraction_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+10.3	+12.2	+13.2

SurfaceArrhenius(A=(8.83187e+15,'m^2/(mol*s)'), n=0.0485, Ea=(110.583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")

H298 (kcal/mol) = 26.43
S298 (cal/mol*K) = -22.57
G298 (kcal/mol) = 33.15

! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [N2;*N-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW N2X(199)+HNOX(189)=N_X(13)+HN2OX(232) 8.831874e+19 0.049 26.430

1624.

⇔

Surface_Adsorption_Dissociative

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -47.83
G298 (kcal/mol) = -21.79

! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HNO2(110), NO2JX(233); HNO2(110), HX(18); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [N;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HNO2(110)=NO2JX(233)+HX(18) 3.046e-02 0.077 4.500 STICK

1625.

⇔

Surface_Adsorption_vdW

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=1, n=0, Ea=(32.8066,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")

H298 (kcal/mol) = -29.64
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -18.35

! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), HNO2(234); HNO2(110), HNO2(234); ! Estimated using an average for rate rule [O=N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HNO2(110)=HNO2(234) 1.000e+00 0.000 7.841 STICK

1626.

⇔

Surface_Adsorption_Single

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=7.442e-07, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-N;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")

H298 (kcal/mol) = -31.39
S298 (cal/mol*K) = -42.01
G298 (kcal/mol) = -18.88

! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), H2NOX(176); H2NO(104), H2NOX(176); ! Estimated using an average for rate rule [O-N;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H2NO(104)=H2NOX(176) 7.442e-07 0.000 0.000 STICK

1627.

⇔

Surface_Adsorption_Single

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.00480264, n=0.684667, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")

H298 (kcal/mol) = -32.72
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = -21.92

! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), HO2X(183); HO2(53), HO2X(183); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HO2(53)=HO2X(183) 4.803e-03 0.685 0.000 STICK

1628.

⇔

Surface_Adsorption_Single

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	An error occurred in processing kinetics

StickingCoefficient(A=0.0144079, n=0.684667, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Single""")

H298 (kcal/mol) = -46.18
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -36.08

! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), NO3JX(235); NO3(111), NO3JX(235); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Single X(1)+NO3(111)=NO3JX(235) 1.441e-02 0.685 0.000 STICK

RMG Output

Species (203)

Reactions (1519)

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